4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide

C25H27ClN4O3 — CID 147115197

IUPAC4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide
SMILESCC(C)(N)CCCC(=O)c1nc[nH]c1C(=O)Nc1ccc(CC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H27ClN4O3/c1-25(2,27)13-5-8-20(31)22-23(29-15-28-22)24(33)30-17-11-9-16(10-12-17)14-21(32)18-6-3-4-7-19(18)26/h3-4,6-7,9-12,15H,5,8,13-14,27H2,1-2H3,(H,28,29)(H,30,33)
InChIKeyBNHAMJXCYZCGEI-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.83
Rot. Bonds10

About 4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide

4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide (PubChem CID 147115197) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide
PubChem CID147115197
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide
SMILESCC(C)(N)CCCC(=O)c1nc[nH]c1C(=O)Nc1ccc(CC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H27ClN4O3/c1-25(2,27)13-5-8-20(31)22-23(29-15-28-22)24(33)30-17-11-9-16(10-12-17)14-21(32)18-6-3-4-7-19(18)26/h3-4,6-7,9-12,15H,5,8,13-14,27H2,1-2H3,(H,28,29)(H,30,33)
InChIKeyBNHAMJXCYZCGEI-UHFFFAOYSA-N
XLogP4.83
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide
CID 161261913
4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 159408664
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 153025754
4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide
CID 118419265
tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 158861986
N-[4-[(2-chlorobenzoyl)amino]-3-methylphenyl]-4-propanoyl-1H-imidazole-5-carboxamide
CID 160550258
N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide
CID 148771459
4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118419131
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide
CID 146997939
4-(hydrazinecarbonyl)-N-(4-methylphenyl)-1H-imidazole-5-carboxamide
CID 823571
5-N-[4-[(2-chloro-3-methoxybenzoyl)amino]phenyl]-1H-imidazole-4,5-dicarboxamide
CID 134232324
5-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118419525

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide (CID 147115197) is 4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide is CC(C)(N)CCCC(=O)c1nc[nH]c1C(=O)Nc1ccc(CC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide?
The InChIKey is BNHAMJXCYZCGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-25(2,27)13-5-8-20(31)22-23(29-15-28-22)24(33)30-17-11-9-16(10-12-17)14-21(32)18-6-3-4-7-19(18)26/h3-4,6-7,9-12,15H,5,8,13-14,27H2,1-2H3,(H,28,29)(H,30,33).
What are the key properties of 4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide?
4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 147115197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).