4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide

C21H19N3O3 — CID 55800283

IUPAC4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
SMILESN#CCOc1cccc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)c1
InChIInChI=1S/C21H19N3O3/c22-12-13-27-19-3-1-2-18(14-19)23-20(25)11-6-15-4-7-16(8-5-15)21(26)24-17-9-10-17/h1-8,11,14,17H,9-10,13H2,(H,23,25)(H,24,26)/b11-6+
InChIKeyRBLXURSLKHAZMU-IZZDOVSWSA-N
MW361.40 g/mol
LogP3.13
Rot. Bonds7

About 4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide

4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide (PubChem CID 55800283) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
PubChem CID55800283
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
SMILESN#CCOc1cccc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)c1
InChIInChI=1S/C21H19N3O3/c22-12-13-27-19-3-1-2-18(14-19)23-20(25)11-6-15-4-7-16(8-5-15)21(26)24-17-9-10-17/h1-8,11,14,17H,9-10,13H2,(H,23,25)(H,24,26)/b11-6+
InChIKeyRBLXURSLKHAZMU-IZZDOVSWSA-N
XLogP3.13
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-cyclopentyloxyanilino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 55564049
N-cyclopropyl-4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzamide
CID 35556282
1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea
CID 51116767
(E)-3-[4-(cyanomethoxy)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 26593794
N-cyclopropyl-4-[(E)-3-oxo-3-(4-phenylanilino)prop-1-enyl]benzamide
CID 55573881
4-[(E)-3-(4-acetylanilino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 46568917
(3-carbamoylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 55642993
N-cyclopropyl-4-[(E)-3-(2,3-dihydro-1H-inden-5-ylamino)-3-oxoprop-1-enyl]benzamide
CID 35557202
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide
CID 86961739
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 60532657
N-[3-(cyanomethoxy)phenyl]-4-methoxybenzamide
CID 43369186
N-cyclopropyl-4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51300094

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide (CID 55800283) is 4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide is N#CCOc1cccc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)c1.
What is the InChIKey of 4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The InChIKey is RBLXURSLKHAZMU-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H19N3O3/c22-12-13-27-19-3-1-2-18(14-19)23-20(25)11-6-15-4-7-16(8-5-15)21(26)24-17-9-10-17/h1-8,11,14,17H,9-10,13H2,(H,23,25)(H,24,26)/b11-6+.
What are the key properties of 4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide has a molecular weight of 361.40 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 55800283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).