(E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide

C14H14ClN3O2 — CID 16740259

IUPAC(E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide
SMILESCCCC(=O)NC(=O)/C(C#N)=C/Nc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2/c1-2-3-13(19)18-14(20)10(8-16)9-17-12-6-4-11(15)5-7-12/h4-7,9,17H,2-3H2,1H3,(H,18,19,20)/b10-9+
InChIKeyNVJPEKFBZCZHOK-MDZDMXLPSA-N
MW291.74 g/mol
LogP2.60
Rot. Bonds5

About (E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide

(E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide (PubChem CID 16740259) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is (E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide
PubChem CID16740259
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name(E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide
SMILESCCCC(=O)NC(=O)/C(C#N)=C/Nc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2/c1-2-3-13(19)18-14(20)10(8-16)9-17-12-6-4-11(15)5-7-12/h4-7,9,17H,2-3H2,1H3,(H,18,19,20)/b10-9+
InChIKeyNVJPEKFBZCZHOK-MDZDMXLPSA-N
XLogP2.60
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide
CID 4667950
(Z)-N-butanoyl-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 99899313
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
(E)-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 780393
(Z)-N-(4-chlorophenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108860844
N-[(4-chlorophenyl)carbamoyl]butanamide
CID 4102985
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108860789
(Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide
CID 108820406
2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide
CID 3703731
ethyl 4-[[(E)-2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate
CID 1211884

Frequently Asked Questions

What is the IUPAC name of (E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide (CID 16740259) is (E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide is CCCC(=O)NC(=O)/C(C#N)=C/Nc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide?
The InChIKey is NVJPEKFBZCZHOK-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-2-3-13(19)18-14(20)10(8-16)9-17-12-6-4-11(15)5-7-12/h4-7,9,17H,2-3H2,1H3,(H,18,19,20)/b10-9+.
What are the key properties of (E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide?
(E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide has a molecular weight of 291.74 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 16740259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).