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

C21H22N4O2 — CID 108848626

IUPAC2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\NC(=O)c2ccccc2N)cc1
InChIInChI=1S/C21H22N4O2/c1-3-15-8-10-16(11-9-15)14(2)25-20(26)17(12-22)13-24-21(27)18-6-4-5-7-19(18)23/h4-11,13-14H,3,23H2,1-2H3,(H,24,27)(H,25,26)/b17-13-
InChIKeyCZGHORZACMDFGP-LGMDPLHJSA-N
MW362.43 g/mol
LogP2.85
Rot. Bonds6

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

2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide (PubChem CID 108848626) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
PubChem CID108848626
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\NC(=O)c2ccccc2N)cc1
InChIInChI=1S/C21H22N4O2/c1-3-15-8-10-16(11-9-15)14(2)25-20(26)17(12-22)13-24-21(27)18-6-4-5-7-19(18)23/h4-11,13-14H,3,23H2,1-2H3,(H,24,27)(H,25,26)/b17-13-
InChIKeyCZGHORZACMDFGP-LGMDPLHJSA-N
XLogP2.85
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

butyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108848504
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848637
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-(3-methylanilino)prop-2-enamide
CID 108848511
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848732
(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848500
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848421
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108848469
4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108848416
(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848506
ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108848762
(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848647
methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851610

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide (CID 108848626) is 2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide is CCc1ccc(C(C)NC(=O)/C(C#N)=C\NC(=O)c2ccccc2N)cc1.
What is the InChIKey of 2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is CZGHORZACMDFGP-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-15-8-10-16(11-9-15)14(2)25-20(26)17(12-22)13-24-21(27)18-6-4-5-7-19(18)23/h4-11,13-14H,3,23H2,1-2H3,(H,24,27)(H,25,26)/b17-13-.
What are the key properties of 2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 362.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 108848626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).