(2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide

C23H28ClN3O — CID 93301604

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide
SMILESCCC[C@@H](C(=O)N[C@H](C)CC)n1c(Cc2ccccc2Cl)nc2ccccc21
InChIInChI=1S/C23H28ClN3O/c1-4-10-21(23(28)25-16(3)5-2)27-20-14-9-8-13-19(20)26-22(27)15-17-11-6-7-12-18(17)24/h6-9,11-14,16,21H,4-5,10,15H2,1-3H3,(H,25,28)/t16-,21+/m1/s1
InChIKeyZCIRDABQHTZQNM-IERDGZPVSA-N
MW397.95 g/mol
LogP5.54
Rot. Bonds8

About (2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide

(2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide (PubChem CID 93301604) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide
PubChem CID93301604
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide
SMILESCCC[C@@H](C(=O)N[C@H](C)CC)n1c(Cc2ccccc2Cl)nc2ccccc21
InChIInChI=1S/C23H28ClN3O/c1-4-10-21(23(28)25-16(3)5-2)27-20-14-9-8-13-19(20)26-22(27)15-17-11-6-7-12-18(17)24/h6-9,11-14,16,21H,4-5,10,15H2,1-3H3,(H,25,28)/t16-,21+/m1/s1
InChIKeyZCIRDABQHTZQNM-IERDGZPVSA-N
XLogP5.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-propylpentanamide
CID 93301607
(2S)-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-(2-morpholin-4-ylethyl)pentanamide
CID 93301259
(2S)-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)pentanamide
CID 93300092
2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-(2-pyridin-2-ylethyl)pentanamide
CID 51066946
(2R)-N-cyclopropyl-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]pentanamide
CID 93301248
2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-(2-methoxyethyl)butanamide
CID 42810626
(2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-N-morpholin-4-ylpentanamide
CID 93301536
(2R)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)pentanamide
CID 93301338
2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(3-methylphenyl)pentanamide
CID 51067007
(2R)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(2-pyridin-2-ylethyl)pentanamide
CID 93301252
2-[2-(2-aminoethyl)benzimidazol-1-yl]-N-butan-2-ylpropanamide
CID 63637877
(2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide
CID 98391592

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide (CID 93301604) is (2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide is CCC[C@@H](C(=O)N[C@H](C)CC)n1c(Cc2ccccc2Cl)nc2ccccc21.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide?
The InChIKey is ZCIRDABQHTZQNM-IERDGZPVSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-4-10-21(23(28)25-16(3)5-2)27-20-14-9-8-13-19(20)26-22(27)15-17-11-6-7-12-18(17)24/h6-9,11-14,16,21H,4-5,10,15H2,1-3H3,(H,25,28)/t16-,21+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide has a molecular weight of 397.95 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide is sourced from PubChem (CID 93301604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).