N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide

C24H21ClN4O2 — CID 126215785

IUPACN-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\c1cc(C)n(NC(=O)c2ccccc2)c1C
InChIInChI=1S/C24H21ClN4O2/c1-15-9-10-21(25)13-22(15)27-23(30)20(14-26)12-19-11-16(2)29(17(19)3)28-24(31)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,27,30)(H,28,31)/b20-12-
InChIKeyHEGCYUANRORHSG-NDENLUEZSA-N
MW432.91 g/mol
LogP5.00
Rot. Bonds5

About N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide

N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide (PubChem CID 126215785) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide
PubChem CID126215785
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC NameN-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\c1cc(C)n(NC(=O)c2ccccc2)c1C
InChIInChI=1S/C24H21ClN4O2/c1-15-9-10-21(25)13-22(15)27-23(30)20(14-26)12-19-11-16(2)29(17(19)3)28-24(31)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,27,30)(H,28,31)/b20-12-
InChIKeyHEGCYUANRORHSG-NDENLUEZSA-N
XLogP5.00
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 55.00
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

2-[3-[3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3580273
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 40691516
4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 4318087
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
CID 108850039
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide
CID 126382305
4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1268964
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855192
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,3-dimethylanilino)prop-2-enamide
CID 108850000
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108850119
(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371133
(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947
(E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 6294016

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The IUPAC name of N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide (CID 126215785) is N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide.
What is the SMILES notation for N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The canonical SMILES for N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide is Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C\c1cc(C)n(NC(=O)c2ccccc2)c1C.
What is the InChIKey of N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The InChIKey is HEGCYUANRORHSG-NDENLUEZSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-15-9-10-21(25)13-22(15)27-23(30)20(14-26)12-19-11-16(2)29(17(19)3)28-24(31)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,27,30)(H,28,31)/b20-12-.
What are the key properties of N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide?
N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide has a molecular weight of 432.91 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide is sourced from PubChem (CID 126215785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).