N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide

C22H21ClN4O2 — CID 166179492

IUPACN-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide
SMILESCc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)CCn3ccnc3)c2)cc1Cl
InChIInChI=1S/C22H21ClN4O2/c1-16-5-6-17(13-20(16)23)7-8-21(28)25-18-3-2-4-19(14-18)26-22(29)9-11-27-12-10-24-15-27/h2-8,10,12-15H,9,11H2,1H3,(H,25,28)(H,26,29)/b8-7+
InChIKeyLSPDJKSZCNTMAI-BQYQJAHWSA-N
MW408.89 g/mol
LogP4.53
Rot. Bonds7

About N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide

N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide (PubChem CID 166179492) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide
PubChem CID166179492
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC NameN-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide
SMILESCc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)CCn3ccnc3)c2)cc1Cl
InChIInChI=1S/C22H21ClN4O2/c1-16-5-6-17(13-20(16)23)7-8-21(28)25-18-3-2-4-19(14-18)26-22(29)9-11-27-12-10-24-15-27/h2-8,10,12-15H,9,11H2,1H3,(H,25,28)(H,26,29)/b8-7+
InChIKeyLSPDJKSZCNTMAI-BQYQJAHWSA-N
XLogP4.53
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide 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

3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid
CID 76907421
(E)-3-(3-chloro-4-methylphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783784
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
N-(3-amino-4-chlorophenyl)-3-imidazol-1-ylpropanamide
CID 16791927
N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
CID 55985393
(E)-3-(3-chloro-4-methylphenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 9413091
4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide
CID 47057941
3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 76585380
(E)-3-(3-chloro-4-methylphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26695081
N-(2,3-dimethylphenyl)-3-imidazol-1-ylpropanamide
CID 46339273
N-(4-fluoro-2-methylphenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124285

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide?
The IUPAC name of N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide (CID 166179492) is N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide.
What is the SMILES notation for N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide?
The canonical SMILES for N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide is Cc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)CCn3ccnc3)c2)cc1Cl.
What is the InChIKey of N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide?
The InChIKey is LSPDJKSZCNTMAI-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-16-5-6-17(13-20(16)23)7-8-21(28)25-18-3-2-4-19(14-18)26-22(29)9-11-27-12-10-24-15-27/h2-8,10,12-15H,9,11H2,1H3,(H,25,28)(H,26,29)/b8-7+.
What are the key properties of N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide?
N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide has a molecular weight of 408.89 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide is sourced from PubChem (CID 166179492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).