3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide

C17H21ClN4O — CID 76585380

IUPAC3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
SMILESCN(C)c1ccc(C=CC(=O)NCCCn2ccnc2)cc1Cl
InChIInChI=1S/C17H21ClN4O/c1-21(2)16-6-4-14(12-15(16)18)5-7-17(23)20-8-3-10-22-11-9-19-13-22/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,20,23)
InChIKeyWNMWJRMKQBXLGL-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.82
Rot. Bonds7

About 3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide

3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide (PubChem CID 76585380) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
PubChem CID76585380
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
SMILESCN(C)c1ccc(C=CC(=O)NCCCn2ccnc2)cc1Cl
InChIInChI=1S/C17H21ClN4O/c1-21(2)16-6-4-14(12-15(16)18)5-7-17(23)20-8-3-10-22-11-9-19-13-22/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,20,23)
InChIKeyWNMWJRMKQBXLGL-UHFFFAOYSA-N
XLogP2.82
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 6310678
(E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 166204567
(E)-N-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 27397163
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 78780942
(E)-3-(2-hydroxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 176908605
(E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide
CID 18349565
N-(4-imidazol-1-ylbutyl)but-2-enamide
CID 78968417
4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride
CID 157466680
2-(dimethylamino)-N-(3-imidazol-1-ylpropyl)benzamide
CID 110463562
N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide
CID 166179492
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43417822
2-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47099773

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The IUPAC name of 3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide (CID 76585380) is 3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide.
What is the SMILES notation for 3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The canonical SMILES for 3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide is CN(C)c1ccc(C=CC(=O)NCCCn2ccnc2)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The InChIKey is WNMWJRMKQBXLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-21(2)16-6-4-14(12-15(16)18)5-7-17(23)20-8-3-10-22-11-9-19-13-22/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,20,23).
What are the key properties of 3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide has a molecular weight of 332.84 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 76585380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).