3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide

C28H24Cl2N4O3 — CID 505166

IUPAC3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2nccn2-c2ccccc2)c1
InChIInChI=1S/C28H24Cl2N4O3/c1-32(2)28(37)20-7-6-10-22(16-20)34(18-19-11-12-23(29)24(30)15-19)26(36)17-25(35)27-31-13-14-33(27)21-8-4-3-5-9-21/h3-16H,17-18H2,1-2H3
InChIKeyLMXWRXNGFXQMJL-UHFFFAOYSA-N
MW535.43 g/mol
LogP5.69
Rot. Bonds8

About 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide

3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 505166) has the molecular formula C28H24Cl2N4O3 and a molecular weight of 535.43 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide
PubChem CID505166
Molecular FormulaC28H24Cl2N4O3
Molecular Weight535.43 g/mol
Exact Mass534.12
IUPAC Name3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2nccn2-c2ccccc2)c1
InChIInChI=1S/C28H24Cl2N4O3/c1-32(2)28(37)20-7-6-10-22(16-20)34(18-19-11-12-23(29)24(30)15-19)26(36)17-25(35)27-31-13-14-33(27)21-8-4-3-5-9-21/h3-16H,17-18H2,1-2H3
InChIKeyLMXWRXNGFXQMJL-UHFFFAOYSA-N
XLogP5.69
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorobenzoyl)-4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazine
CID 25022621
N-benzyl-3,4-dichloro-N-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 44536078
1H-Imidazole-1-acetamide, N-(2-benzoyl-4-chlorophenyl)-N-methyl-
CID 3053914
5-chloro-N-(4-chlorophenyl)-2-[3-(1-methylimidazol-2-yl)propanoylamino]benzamide
CID 44530428
(E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 44516754
US10807959, Example 167
CID 146370874
US10807959, Example 166
CID 146370778
US10807959, Example 136
CID 146370820
4-(4-chlorophenyl)-2-imidazol-1-yl-4-oxo-N-phenylbutanamide
CID 46232118
[1-[(4-Chlorophenyl)methyl]imidazol-2-yl]-(3,4-dichlorophenyl)methanone
CID 2818530
3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 504979
3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 504980

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide (CID 505166) is 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2nccn2-c2ccccc2)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is LMXWRXNGFXQMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N4O3/c1-32(2)28(37)20-7-6-10-22(16-20)34(18-19-11-12-23(29)24(30)15-19)26(36)17-25(35)27-31-13-14-33(27)21-8-4-3-5-9-21/h3-16H,17-18H2,1-2H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide?
3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 535.43 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).