(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

C20H22N4O2 — CID 108829225

IUPAC(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESN#C/C(=C/NCc1cccc(CN)c1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C20H22N4O2/c21-11-16-2-1-3-17(10-16)13-23-14-18(12-22)20(26)24-9-8-15-4-6-19(25)7-5-15/h1-7,10,14,23,25H,8-9,11,13,21H2,(H,24,26)/b18-14-
InChIKeyMVMCSDYDKMQKJN-JXAWBTAJSA-N
MW350.42 g/mol
LogP1.71
Rot. Bonds8

About (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 108829225) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
PubChem CID108829225
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESN#C/C(=C/NCc1cccc(CN)c1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C20H22N4O2/c21-11-16-2-1-3-17(10-16)13-23-14-18(12-22)20(26)24-9-8-15-4-6-19(25)7-5-15/h1-7,10,14,23,25H,8-9,11,13,21H2,(H,24,26)/b18-14-
InChIKeyMVMCSDYDKMQKJN-JXAWBTAJSA-N
XLogP1.71
TPSA111.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836279
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108829234
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863021
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863891
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488
3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoic acid
CID 108829093
(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839086
(Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829246
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829250
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pentylamino)prop-2-enamide
CID 108829245
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829320
ethyl 2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]acetate
CID 108829411

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (CID 108829225) is (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is N#C/C(=C/NCc1cccc(CN)c1)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is MVMCSDYDKMQKJN-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H22N4O2/c21-11-16-2-1-3-17(10-16)13-23-14-18(12-22)20(26)24-9-8-15-4-6-19(25)7-5-15/h1-7,10,14,23,25H,8-9,11,13,21H2,(H,24,26)/b18-14-.
What are the key properties of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108829225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).