(Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide

C19H17N3O2 — CID 99902767

IUPAC(Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide
SMILESCc1cccc(N/C=C(/C#N)C(=O)NC(=O)Cc2ccccc2)c1
InChIInChI=1S/C19H17N3O2/c1-14-6-5-9-17(10-14)21-13-16(12-20)19(24)22-18(23)11-15-7-3-2-4-8-15/h2-10,13,21H,11H2,1H3,(H,22,23,24)/b16-13-
InChIKeyDQYUICRJZVBONE-SSZFMOIBSA-N
MW319.36 g/mol
LogP2.70
Rot. Bonds5

About (Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide

(Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide (PubChem CID 99902767) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide
PubChem CID99902767
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name(Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide
SMILESCc1cccc(N/C=C(/C#N)C(=O)NC(=O)Cc2ccccc2)c1
InChIInChI=1S/C19H17N3O2/c1-14-6-5-9-17(10-14)21-13-16(12-20)19(24)22-18(23)11-15-7-3-2-4-8-15/h2-10,13,21H,11H2,1H3,(H,22,23,24)/b16-13-
InChIKeyDQYUICRJZVBONE-SSZFMOIBSA-N
XLogP2.70
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.70
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

ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate
CID 5244579
ethyl 4-[[(E)-2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate
CID 1211884
3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide
CID 4667950
(Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide
CID 108834405
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845154
(E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 7459702
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-(3-methylanilino)prop-2-enamide
CID 108848511
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-(3-methylanilino)prop-2-enamide
CID 108863363
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858790
(Z)-N-benzyl-2-cyano-3-(3-hydroxyanilino)prop-2-enamide
CID 108842100

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide (CID 99902767) is (Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide is Cc1cccc(N/C=C(/C#N)C(=O)NC(=O)Cc2ccccc2)c1.
What is the InChIKey of (Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide?
The InChIKey is DQYUICRJZVBONE-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-14-6-5-9-17(10-14)21-13-16(12-20)19(24)22-18(23)11-15-7-3-2-4-8-15/h2-10,13,21H,11H2,1H3,(H,22,23,24)/b16-13-.
What are the key properties of (Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide?
(Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide has a molecular weight of 319.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide is sourced from PubChem (CID 99902767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).