2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide

C145H226Cl4IN14O22S2Y7-13 — CID 158292394

IUPAC2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide
SMILESC.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCCN=C=O.COC(=O)Cc1cccc(N)c1.COC(=O)Cc1cccc(N[C-]=O)c1.Cc1ccc2c(N3CCNCC3)cccc2n1.Cl.I.Nc1cccc(CC(=O)O)c1.O=C(Cl)Cl.[CH2-]CC.[CH2-]CCl.[CH2-]CN([C-]=O)c1cccc(CC(=O)OC)c1.[CH2-]CN([C-]=O)c1cccc(CCO)c1.[CH2-]CN([C-]=O)c1cccc(CCOS(C)(=O)=O)c1.[CH2-]CN([C-]=O)c1cccc(CCOS(C)(=O)=O)c1.[CH2-]c1cccc(C)c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].c1cc(N2CC[N-]CC2)c2cccnc2c1
InChIInChI=1S/C14H17N3.C13H14N3.2C12H15NO4S.C12H13NO3.C11H13NO2.C10H10NO3.C9H11NO2.C8H9NO2.C8H9.C4H7NO.C3H7.C2H4Cl.12C2H6.CCl2O.2CH4.ClH.HI.7Y/c1-11-5-6-12-13(16-11)3-2-4-14(12)17-9-7-15-8-10-17;1-4-12-11(3-2-6-15-12)13(5-1)16-9-7-14-8-10-16;2*1-3-13(10-14)12-6-4-5-11(9-12)7-8-17-18(2,15)16;1-3-13(9-14)11-6-4-5-10(7-11)8-12(15)16-2;1-2-12(9-14)11-5-3-4-10(8-11)6-7-13;1-14-10(13)6-8-3-2-4-9(5-8)11-7-12;1-12-9(11)6-7-3-2-4-8(10)5-7;9-7-3-1-2-6(4-7)5-8(10)11;1-7-4-3-5-8(2)6-7;1-2-3-5-4-6;1-3-2;1-2-3;12*1-2;2-1(3)4;;;;;;;;;;;/h2-6,15H,7-10H2,1H3;1-6H,7-10H2;2*4-6,9H,1,3,7-8H2,2H3;4-7H,1,3,8H2,2H3;3-5,8,13H,1-2,6-7H2;2-5H,6H2,1H3,(H,11,12);2-5H,6,10H2,1H3;1-4H,5,9H2,(H,10,11);3-6H,1H2,2H3;2-3H2,1H3;1,3H2,2H3;1-2H2;12*1-2H3;;2*1H4;2*1H;;;;;;;/q;-1;4*-2;-1;;;-1;;2*-1;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyYCMULBWYRIUGFY-UHFFFAOYSA-N
MW3472.67 g/mol
LogP32.40
Rot. Bonds36

About 2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide

2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide (PubChem CID 158292394) has the molecular formula C145H226Cl4IN14O22S2Y7-13 and a molecular weight of 3472.67 g/mol. Its IUPAC name is 2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide.

Molecular Properties

Compound Name2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide
PubChem CID158292394
Molecular FormulaC145H226Cl4IN14O22S2Y7-13
Molecular Weight3472.67 g/mol
Exact Mass3468.77
IUPAC Name2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide
SMILESC.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCCN=C=O.COC(=O)Cc1cccc(N)c1.COC(=O)Cc1cccc(N[C-]=O)c1.Cc1ccc2c(N3CCNCC3)cccc2n1.Cl.I.Nc1cccc(CC(=O)O)c1.O=C(Cl)Cl.[CH2-]CC.[CH2-]CCl.[CH2-]CN([C-]=O)c1cccc(CC(=O)OC)c1.[CH2-]CN([C-]=O)c1cccc(CCO)c1.[CH2-]CN([C-]=O)c1cccc(CCOS(C)(=O)=O)c1.[CH2-]CN([C-]=O)c1cccc(CCOS(C)(=O)=O)c1.[CH2-]c1cccc(C)c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].c1cc(N2CC[N-]CC2)c2cccnc2c1
InChIInChI=1S/C14H17N3.C13H14N3.2C12H15NO4S.C12H13NO3.C11H13NO2.C10H10NO3.C9H11NO2.C8H9NO2.C8H9.C4H7NO.C3H7.C2H4Cl.12C2H6.CCl2O.2CH4.ClH.HI.7Y/c1-11-5-6-12-13(16-11)3-2-4-14(12)17-9-7-15-8-10-17;1-4-12-11(3-2-6-15-12)13(5-1)16-9-7-14-8-10-16;2*1-3-13(10-14)12-6-4-5-11(9-12)7-8-17-18(2,15)16;1-3-13(9-14)11-6-4-5-10(7-11)8-12(15)16-2;1-2-12(9-14)11-5-3-4-10(8-11)6-7-13;1-14-10(13)6-8-3-2-4-9(5-8)11-7-12;1-12-9(11)6-7-3-2-4-8(10)5-7;9-7-3-1-2-6(4-7)5-8(10)11;1-7-4-3-5-8(2)6-7;1-2-3-5-4-6;1-3-2;1-2-3;12*1-2;2-1(3)4;;;;;;;;;;;/h2-6,15H,7-10H2,1H3;1-6H,7-10H2;2*4-6,9H,1,3,7-8H2,2H3;4-7H,1,3,8H2,2H3;3-5,8,13H,1-2,6-7H2;2-5H,6H2,1H3,(H,11,12);2-5H,6,10H2,1H3;1-4H,5,9H2,(H,10,11);3-6H,1H2,2H3;2-3H2,1H3;1,3H2,2H3;1-2H2;12*1-2H3;;2*1H4;2*1H;;;;;;;/q;-1;4*-2;-1;;;-1;;2*-1;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyYCMULBWYRIUGFY-UHFFFAOYSA-N
XLogP32.40
TPSA490.44 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds36
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003472.67
LogP ≤ 532.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide?
The IUPAC name of 2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide (CID 158292394) is 2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide.
What is the SMILES notation for 2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide?
The canonical SMILES for 2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide is C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCCN=C=O.COC(=O)Cc1cccc(N)c1.COC(=O)Cc1cccc(N[C-]=O)c1.Cc1ccc2c(N3CCNCC3)cccc2n1.Cl.I.Nc1cccc(CC(=O)O)c1.O=C(Cl)Cl.[CH2-]CC.[CH2-]CCl.[CH2-]CN([C-]=O)c1cccc(CC(=O)OC)c1.[CH2-]CN([C-]=O)c1cccc(CCO)c1.[CH2-]CN([C-]=O)c1cccc(CCOS(C)(=O)=O)c1.[CH2-]CN([C-]=O)c1cccc(CCOS(C)(=O)=O)c1.[CH2-]c1cccc(C)c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].c1cc(N2CC[N-]CC2)c2cccnc2c1.
What is the InChIKey of 2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide?
The InChIKey is YCMULBWYRIUGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3.C13H14N3.2C12H15NO4S.C12H13NO3.C11H13NO2.C10H10NO3.C9H11NO2.C8H9NO2.C8H9.C4H7NO.C3H7.C2H4Cl.12C2H6.CCl2O.2CH4.ClH.HI.7Y/c1-11-5-6-12-13(16-11)3-2-4-14(12)17-9-7-15-8-10-17;1-4-12-11(3-2-6-15-12)13(5-1)16-9-7-14-8-10-16;2*1-3-13(10-14)12-6-4-5-11(9-12)7-8-17-18(2,15)16;1-3-13(9-14)11-6-4-5-10(7-11)8-12(15)16-2;1-2-12(9-14)11-5-3-4-10(8-11)6-7-13;1-14-10(13)6-8-3-2-4-9(5-8)11-7-12;1-12-9(11)6-7-3-2-4-8(10)5-7;9-7-3-1-2-6(4-7)5-8(10)11;1-7-4-3-5-8(2)6-7;1-2-3-5-4-6;1-3-2;1-2-3;12*1-2;2-1(3)4;;;;;;;;;;;/h2-6,15H,7-10H2,1H3;1-6H,7-10H2;2*4-6,9H,1,3,7-8H2,2H3;4-7H,1,3,8H2,2H3;3-5,8,13H,1-2,6-7H2;2-5H,6H2,1H3,(H,11,12);2-5H,6,10H2,1H3;1-4H,5,9H2,(H,10,11);3-6H,1H2,2H3;2-3H2,1H3;1,3H2,2H3;1-2H2;12*1-2H3;;2*1H4;2*1H;;;;;;;/q;-1;4*-2;-1;;;-1;;2*-1;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide?
2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide has a molecular weight of 3472.67 g/mol, XLogP of 32.40, 36 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)acetic acid;carbonyl dichloride;chloroethane;ethane;[N-ethyl-3-(2-hydroxyethyl)anilino]methanone;bis(2-[3-[ethyl(oxomethyl)amino]phenyl]ethyl methanesulfonate);1-isocyanatopropane;methane;1-methanidyl-3-methylbenzene;methyl 2-(3-aminophenyl)acetate;methyl 2-[3-[ethyl(oxomethyl)amino]phenyl]acetate;methyl 2-[3-(oxomethylamino)phenyl]acetate;2-methyl-5-piperazin-1-ylquinoline;5-piperazin-4-id-1-ylquinoline;propane;heptakis(yttrium);hydrochloride;hydroiodide is sourced from PubChem (CID 158292394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).