(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C19H16ClN3O2 — CID 108823616

IUPAC(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCC(=O)c1ccc(N/C=C(/C#N)C(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C19H16ClN3O2/c1-12-17(20)4-3-5-18(12)23-19(25)15(10-21)11-22-16-8-6-14(7-9-16)13(2)24/h3-9,11,22H,1-2H3,(H,23,25)/b15-11-
InChIKeyNNOSMCUPBZWAIZ-PTNGSMBKSA-N
MW353.81 g/mol
LogP4.31
Rot. Bonds5

About (Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 108823616) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is (Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID108823616
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCC(=O)c1ccc(N/C=C(/C#N)C(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C19H16ClN3O2/c1-12-17(20)4-3-5-18(12)23-19(25)15(10-21)11-22-16-8-6-14(7-9-16)13(2)24/h3-9,11,22H,1-2H3,(H,23,25)/b15-11-
InChIKeyNNOSMCUPBZWAIZ-PTNGSMBKSA-N
XLogP4.31
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.31
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-(3-chloro-2-methylphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108823607
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(pyridin-3-ylamino)prop-2-enamide
CID 108823702
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108857584
(Z)-2-cyano-3-(3,4-dichloroanilino)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857354
(Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823736
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108823601
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108823700
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 108823616) is (Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is CC(=O)c1ccc(N/C=C(/C#N)C(=O)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of (Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is NNOSMCUPBZWAIZ-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-12-17(20)4-3-5-18(12)23-19(25)15(10-21)11-22-16-8-6-14(7-9-16)13(2)24/h3-9,11,22H,1-2H3,(H,23,25)/b15-11-.
What are the key properties of (Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 353.81 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108823616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).