2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide

C18H15ClN4O2 — CID 108850119

IUPAC2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccccc1C(N)=O
InChIInChI=1S/C18H15ClN4O2/c1-11-6-7-13(19)8-16(11)23-18(25)12(9-20)10-22-15-5-3-2-4-14(15)17(21)24/h2-8,10,22H,1H3,(H2,21,24)(H,23,25)/b12-10-
InChIKeyDLCZCPWOIBVRBQ-BENRWUELSA-N
MW354.80 g/mol
LogP3.21
Rot. Bonds5

About 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide

2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide (PubChem CID 108850119) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide.

Molecular Properties

Compound Name2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
PubChem CID108850119
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccccc1C(N)=O
InChIInChI=1S/C18H15ClN4O2/c1-11-6-7-13(19)8-16(11)23-18(25)12(9-20)10-22-15-5-3-2-4-14(15)17(21)24/h2-8,10,22H,1H3,(H2,21,24)(H,23,25)/b12-10-
InChIKeyDLCZCPWOIBVRBQ-BENRWUELSA-N
XLogP3.21
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.21
H-Bond Donors ≤ 53
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-(5-chloro-2-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855192
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851472
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,3-dimethylanilino)prop-2-enamide
CID 108850000
2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108824482
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822853
butyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855938
(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108849985
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817259
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849901
2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856823

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The IUPAC name of 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide (CID 108850119) is 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide.
What is the SMILES notation for 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The canonical SMILES for 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide is Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccccc1C(N)=O.
What is the InChIKey of 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The InChIKey is DLCZCPWOIBVRBQ-BENRWUELSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-11-6-7-13(19)8-16(11)23-18(25)12(9-20)10-22-15-5-3-2-4-14(15)17(21)24/h2-8,10,22H,1H3,(H2,21,24)(H,23,25)/b12-10-.
What are the key properties of 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide has a molecular weight of 354.80 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide is sourced from PubChem (CID 108850119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).