(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide

C18H13Cl2N3O2 — CID 108821752

IUPAC(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC(=O)c1cccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H13Cl2N3O2/c1-11(24)12-3-2-4-14(7-12)22-10-13(9-21)18(25)23-15-5-6-16(19)17(20)8-15/h2-8,10,22H,1H3,(H,23,25)/b13-10-
InChIKeyOIFHQVVGOQARIK-RAXLEYEMSA-N
MW374.23 g/mol
LogP4.65
Rot. Bonds5

About (Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide

(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 108821752) has the molecular formula C18H13Cl2N3O2 and a molecular weight of 374.23 g/mol. Its IUPAC name is (Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID108821752
Molecular FormulaC18H13Cl2N3O2
Molecular Weight374.23 g/mol
Exact Mass373.04
IUPAC Name(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC(=O)c1cccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H13Cl2N3O2/c1-11(24)12-3-2-4-14(7-12)22-10-13(9-21)18(25)23-15-5-6-16(19)17(20)8-15/h2-8,10,22H,1H3,(H,23,25)/b13-10-
InChIKeyOIFHQVVGOQARIK-RAXLEYEMSA-N
XLogP4.65
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.65
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)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-cyanoanilino)prop-2-enamide
CID 108856731
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838
(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856828
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849625
(Z)-N-(4-acetylphenyl)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enamide
CID 108856337
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
(Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide
CID 98698649
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide
CID 108821856

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide (CID 108821752) is (Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide is CC(=O)c1cccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of (Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is OIFHQVVGOQARIK-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2/c1-11(24)12-3-2-4-14(7-12)22-10-13(9-21)18(25)23-15-5-6-16(19)17(20)8-15/h2-8,10,22H,1H3,(H,23,25)/b13-10-.
What are the key properties of (Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 374.23 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108821752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).