2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide

C21H22N4O4 — CID 108836372

IUPAC2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NC(=O)c2ccccc2N)cc1OC
InChIInChI=1S/C21H22N4O4/c1-28-18-8-7-14(11-19(18)29-2)9-10-24-20(26)15(12-22)13-25-21(27)16-5-3-4-6-17(16)23/h3-8,11,13H,9-10,23H2,1-2H3,(H,24,26)(H,25,27)/b15-13-
InChIKeyDHKNKLVNPNIJSM-SQFISAMPSA-N
MW394.43 g/mol
LogP1.78
Rot. Bonds8

About 2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide

2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide (PubChem CID 108836372) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
PubChem CID108836372
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NC(=O)c2ccccc2N)cc1OC
InChIInChI=1S/C21H22N4O4/c1-28-18-8-7-14(11-19(18)29-2)9-10-24-20(26)15(12-22)13-25-21(27)16-5-3-4-6-17(16)23/h3-8,11,13H,9-10,23H2,1-2H3,(H,24,26)(H,25,27)/b15-13-
InChIKeyDHKNKLVNPNIJSM-SQFISAMPSA-N
XLogP1.78
TPSA126.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylamino]prop-2-enamide
CID 108836471
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide
CID 108836388
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836279
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108836161
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836570
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836498
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108836151
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 24582628
methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate
CID 7711883

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide (CID 108836372) is 2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide is COc1ccc(CCNC(=O)/C(C#N)=C\NC(=O)c2ccccc2N)cc1OC.
What is the InChIKey of 2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is DHKNKLVNPNIJSM-SQFISAMPSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-28-18-8-7-14(11-19(18)29-2)9-10-24-20(26)15(12-22)13-25-21(27)16-5-3-4-6-17(16)23/h3-8,11,13H,9-10,23H2,1-2H3,(H,24,26)(H,25,27)/b15-13-.
What are the key properties of 2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 394.43 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 108836372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).