[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid

C114H140N6O21 — CID 161174087

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid
SMILESC=CCOc1cccc(C(=O)N2CCC(c3cccc(CC)c3)CC2)c1.C=CCOc1cccc(C(=O)O)c1.C=CCOc1cccc(C(=O)OC)c1.CC(C)(C)OC(=O)NCc1cccc(C2CCNCC2)c1.CCc1cccc(C2CCN(C(=O)c3cccc(OCC(O)CO)c3)CC2)c1.COC(=O)c1cccc(O)c1.NCc1cccc(C2CCN(C(=O)c3cccc(OCC(O)CO)c3)CC2)c1
InChIInChI=1S/C23H29NO4.C23H27NO2.C22H28N2O4.C17H26N2O2.C11H12O3.C10H10O3.C8H8O3/c1-2-17-5-3-6-19(13-17)18-9-11-24(12-10-18)23(27)20-7-4-8-22(14-20)28-16-21(26)15-25;1-3-15-26-22-10-6-9-21(17-22)23(25)24-13-11-19(12-14-24)20-8-5-7-18(4-2)16-20;23-13-16-3-1-4-18(11-16)17-7-9-24(10-8-17)22(27)19-5-2-6-21(12-19)28-15-20(26)14-25;1-17(2,3)21-16(20)19-12-13-5-4-6-15(11-13)14-7-9-18-10-8-14;1-3-7-14-10-6-4-5-9(8-10)11(12)13-2;1-2-6-13-9-5-3-4-8(7-9)10(11)12;1-11-8(10)6-3-2-4-7(9)5-6/h3-8,13-14,18,21,25-26H,2,9-12,15-16H2,1H3;3,5-10,16-17,19H,1,4,11-15H2,2H3;1-6,11-12,17,20,25-26H,7-10,13-15,23H2;4-6,11,14,18H,7-10,12H2,1-3H3,(H,19,20);3-6,8H,1,7H2,2H3;2-5,7H,1,6H2,(H,11,12);2-5,9H,1H3
InChIKeyUROLGUIZCMCYOG-UHFFFAOYSA-N
MW1930.39 g/mol
LogP18.08
Rot. Bonds32

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid (PubChem CID 161174087) has the molecular formula C114H140N6O21 and a molecular weight of 1930.39 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid
PubChem CID161174087
Molecular FormulaC114H140N6O21
Molecular Weight1930.39 g/mol
Exact Mass1929.01
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid
SMILESC=CCOc1cccc(C(=O)N2CCC(c3cccc(CC)c3)CC2)c1.C=CCOc1cccc(C(=O)O)c1.C=CCOc1cccc(C(=O)OC)c1.CC(C)(C)OC(=O)NCc1cccc(C2CCNCC2)c1.CCc1cccc(C2CCN(C(=O)c3cccc(OCC(O)CO)c3)CC2)c1.COC(=O)c1cccc(O)c1.NCc1cccc(C2CCN(C(=O)c3cccc(OCC(O)CO)c3)CC2)c1
InChIInChI=1S/C23H29NO4.C23H27NO2.C22H28N2O4.C17H26N2O2.C11H12O3.C10H10O3.C8H8O3/c1-2-17-5-3-6-19(13-17)18-9-11-24(12-10-18)23(27)20-7-4-8-22(14-20)28-16-21(26)15-25;1-3-15-26-22-10-6-9-21(17-22)23(25)24-13-11-19(12-14-24)20-8-5-7-18(4-2)16-20;23-13-16-3-1-4-18(11-16)17-7-9-24(10-8-17)22(27)19-5-2-6-21(12-19)28-15-20(26)14-25;1-17(2,3)21-16(20)19-12-13-5-4-6-15(11-13)14-7-9-18-10-8-14;1-3-7-14-10-6-4-5-9(8-10)11(12)13-2;1-2-6-13-9-5-3-4-8(7-9)10(11)12;1-11-8(10)6-3-2-4-7(9)5-6/h3-8,13-14,18,21,25-26H,2,9-12,15-16H2,1H3;3,5-10,16-17,19H,1,4,11-15H2,2H3;1-6,11-12,17,20,25-26H,7-10,13-15,23H2;4-6,11,14,18H,7-10,12H2,1-3H3,(H,19,20);3-6,8H,1,7H2,2H3;2-5,7H,1,6H2,(H,11,12);2-5,9H,1H3
InChIKeyUROLGUIZCMCYOG-UHFFFAOYSA-N
XLogP18.08
TPSA374.51 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001930.39
LogP ≤ 518.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid (CID 161174087) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid is C=CCOc1cccc(C(=O)N2CCC(c3cccc(CC)c3)CC2)c1.C=CCOc1cccc(C(=O)O)c1.C=CCOc1cccc(C(=O)OC)c1.CC(C)(C)OC(=O)NCc1cccc(C2CCNCC2)c1.CCc1cccc(C2CCN(C(=O)c3cccc(OCC(O)CO)c3)CC2)c1.COC(=O)c1cccc(O)c1.NCc1cccc(C2CCN(C(=O)c3cccc(OCC(O)CO)c3)CC2)c1.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid?
The InChIKey is UROLGUIZCMCYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4.C23H27NO2.C22H28N2O4.C17H26N2O2.C11H12O3.C10H10O3.C8H8O3/c1-2-17-5-3-6-19(13-17)18-9-11-24(12-10-18)23(27)20-7-4-8-22(14-20)28-16-21(26)15-25;1-3-15-26-22-10-6-9-21(17-22)23(25)24-13-11-19(12-14-24)20-8-5-7-18(4-2)16-20;23-13-16-3-1-4-18(11-16)17-7-9-24(10-8-17)22(27)19-5-2-6-21(12-19)28-15-20(26)14-25;1-17(2,3)21-16(20)19-12-13-5-4-6-15(11-13)14-7-9-18-10-8-14;1-3-7-14-10-6-4-5-9(8-10)11(12)13-2;1-2-6-13-9-5-3-4-8(7-9)10(11)12;1-11-8(10)6-3-2-4-7(9)5-6/h3-8,13-14,18,21,25-26H,2,9-12,15-16H2,1H3;3,5-10,16-17,19H,1,4,11-15H2,2H3;1-6,11-12,17,20,25-26H,7-10,13-15,23H2;4-6,11,14,18H,7-10,12H2,1-3H3,(H,19,20);3-6,8H,1,7H2,2H3;2-5,7H,1,6H2,(H,11,12);2-5,9H,1H3.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid has a molecular weight of 1930.39 g/mol, XLogP of 18.08, 32 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid is sourced from PubChem (CID 161174087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).