2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate

C54H81N9O22S2 — CID 162251794

IUPAC2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCOCCOCCN.COCCOCCNC(=O)c1ccc(O)cc1.COCCOCCNC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.CS(=O)(=O)O.CS(=O)(=O)O.NC(N)=Nc1ccc(C(O)O)cc1.Oc1ccc(C(O)O)cc1
InChIInChI=1S/C20H24N4O5.C12H17NO4.C8H11N3O2.C7H8O3.C5H13NO2.2CH4O3S/c1-27-12-13-28-11-10-23-18(25)14-4-8-17(9-5-14)29-19(26)15-2-6-16(7-3-15)24-20(21)22;1-16-8-9-17-7-6-13-12(15)10-2-4-11(14)5-3-10;9-8(10)11-6-3-1-5(2-4-6)7(12)13;8-6-3-1-5(2-4-6)7(9)10;1-7-4-5-8-3-2-6;2*1-5(2,3)4/h2-9H,10-13H2,1H3,(H,23,25)(H4,21,22,24);2-5,14H,6-9H2,1H3,(H,13,15);1-4,7,12-13H,(H4,9,10,11);1-4,7-10H;2-6H2,1H3;2*1H3,(H,2,3,4)
InChIKeyZRORSSBNCKUHLD-UHFFFAOYSA-N
MW1272.42 g/mol
LogP0.55
Rot. Bonds25

About 2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate

2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 162251794) has the molecular formula C54H81N9O22S2 and a molecular weight of 1272.42 g/mol. Its IUPAC name is 2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID162251794
Molecular FormulaC54H81N9O22S2
Molecular Weight1272.42 g/mol
Exact Mass1271.49
IUPAC Name2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCOCCOCCN.COCCOCCNC(=O)c1ccc(O)cc1.COCCOCCNC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.CS(=O)(=O)O.CS(=O)(=O)O.NC(N)=Nc1ccc(C(O)O)cc1.Oc1ccc(C(O)O)cc1
InChIInChI=1S/C20H24N4O5.C12H17NO4.C8H11N3O2.C7H8O3.C5H13NO2.2CH4O3S/c1-27-12-13-28-11-10-23-18(25)14-4-8-17(9-5-14)29-19(26)15-2-6-16(7-3-15)24-20(21)22;1-16-8-9-17-7-6-13-12(15)10-2-4-11(14)5-3-10;9-8(10)11-6-3-1-5(2-4-6)7(12)13;8-6-3-1-5(2-4-6)7(9)10;1-7-4-5-8-3-2-6;2*1-5(2,3)4/h2-9H,10-13H2,1H3,(H,23,25)(H4,21,22,24);2-5,14H,6-9H2,1H3,(H,13,15);1-4,7,12-13H,(H4,9,10,11);1-4,7-10H;2-6H2,1H3;2*1H3,(H,2,3,4)
InChIKeyZRORSSBNCKUHLD-UHFFFAOYSA-N
XLogP0.55
TPSA524.82 Ų
H-Bond Donors15
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.42
LogP ≤ 50.55
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate with MolForge

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Related Compounds

[4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20641918
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-(propan-2-ylideneamino)benzamide
CID 118012728
methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
CID 10342645
[4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate
CID 162785475
N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide
CID 63753546
N-[2-(2-aminoethoxy)ethyl]-4-propan-2-yloxybenzamide
CID 82354283
methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575431
N-[2-(2-aminoethoxy)ethyl]-4-butoxybenzamide
CID 63755737
4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide
CID 20641933
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-azidobenzamide
CID 14697250
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methylbenzamide;ethane
CID 143583879

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of 2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 162251794) is 2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for 2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for 2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate is COCCOCCN.COCCOCCNC(=O)c1ccc(O)cc1.COCCOCCNC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.CS(=O)(=O)O.CS(=O)(=O)O.NC(N)=Nc1ccc(C(O)O)cc1.Oc1ccc(C(O)O)cc1.
What is the InChIKey of 2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is ZRORSSBNCKUHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5.C12H17NO4.C8H11N3O2.C7H8O3.C5H13NO2.2CH4O3S/c1-27-12-13-28-11-10-23-18(25)14-4-8-17(9-5-14)29-19(26)15-2-6-16(7-3-15)24-20(21)22;1-16-8-9-17-7-6-13-12(15)10-2-4-11(14)5-3-10;9-8(10)11-6-3-1-5(2-4-6)7(12)13;8-6-3-1-5(2-4-6)7(9)10;1-7-4-5-8-3-2-6;2*1-5(2,3)4/h2-9H,10-13H2,1H3,(H,23,25)(H4,21,22,24);2-5,14H,6-9H2,1H3,(H,13,15);1-4,7,12-13H,(H4,9,10,11);1-4,7-10H;2-6H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of 2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate?
2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 1272.42 g/mol, XLogP of 0.55, 25 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dihydroxymethyl)phenyl]guanidine;4-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzamide;(4-hydroxyphenyl)methanediol;methanesulfonic acid;2-(2-methoxyethoxy)ethanamine;[4-[2-(2-methoxyethoxy)ethylcarbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 162251794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).