(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide

C19H17N3O2 — CID 108842189

IUPAC(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
SMILESCC(=O)c1cccc(N/C=C(/C#N)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H17N3O2/c1-14(23)16-8-5-9-18(10-16)21-13-17(11-20)19(24)22-12-15-6-3-2-4-7-15/h2-10,13,21H,12H2,1H3,(H,22,24)/b17-13-
InChIKeyVBEGSUNZJJWAAF-LGMDPLHJSA-N
MW319.36 g/mol
LogP3.02
Rot. Bonds6

About (Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide

(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide (PubChem CID 108842189) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is (Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
PubChem CID108842189
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
SMILESCC(=O)c1cccc(N/C=C(/C#N)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H17N3O2/c1-14(23)16-8-5-9-18(10-16)21-13-17(11-20)19(24)22-12-15-6-3-2-4-7-15/h2-10,13,21H,12H2,1H3,(H,22,24)/b17-13-
InChIKeyVBEGSUNZJJWAAF-LGMDPLHJSA-N
XLogP3.02
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.02
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

(Z)-N-benzyl-2-cyano-3-(3-hydroxyanilino)prop-2-enamide
CID 108842100
(Z)-3-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835879
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833287
(Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide
CID 98698649
(Z)-N-benzyl-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108842121
(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836625
(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
CID 7459698
(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108842312
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849625

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide (CID 108842189) is (Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide is CC(=O)c1cccc(N/C=C(/C#N)C(=O)NCc2ccccc2)c1.
What is the InChIKey of (Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide?
The InChIKey is VBEGSUNZJJWAAF-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-14(23)16-8-5-9-18(10-16)21-13-17(11-20)19(24)22-12-15-6-3-2-4-7-15/h2-10,13,21H,12H2,1H3,(H,22,24)/b17-13-.
What are the key properties of (Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide?
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide has a molecular weight of 319.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 108842189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).