(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

C20H22ClN3O — CID 40691516

IUPAC(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)c1C
InChIInChI=1S/C20H22ClN3O/c1-5-8-24-14(3)9-16(15(24)4)10-17(12-22)20(25)23-19-11-18(21)7-6-13(19)2/h6-7,9-11H,5,8H2,1-4H3,(H,23,25)/b17-10+
InChIKeyKGXPOAVRYRENDM-LICLKQGHSA-N
MW355.87 g/mol
LogP5.02
Rot. Bonds5

About (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (PubChem CID 40691516) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
PubChem CID40691516
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)c1C
InChIInChI=1S/C20H22ClN3O/c1-5-8-24-14(3)9-16(15(24)4)10-17(12-22)20(25)23-19-11-18(21)7-6-13(19)2/h6-7,9-11H,5,8H2,1-4H3,(H,23,25)/b17-10+
InChIKeyKGXPOAVRYRENDM-LICLKQGHSA-N
XLogP5.02
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-N-(2,5-difluorophenyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 26360466
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413
(E)-N-(2-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7926639
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 46797535
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 16551397
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 16545592
N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126215785
2-[3-[3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3580273
N-[4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 16551141
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
[1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18224609

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (CID 40691516) is (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)c1C.
What is the InChIKey of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The InChIKey is KGXPOAVRYRENDM-LICLKQGHSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-5-8-24-14(3)9-16(15(24)4)10-17(12-22)20(25)23-19-11-18(21)7-6-13(19)2/h6-7,9-11H,5,8H2,1-4H3,(H,23,25)/b17-10+.
What are the key properties of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide has a molecular weight of 355.87 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 40691516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).