(2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one

C29H31N3O — CID 92772684

IUPAC(2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one
SMILESCc1ccc([C@H](C)C(=O)N2CCC(n3c(Cc4ccccc4)nc4ccccc43)CC2)cc1
InChIInChI=1S/C29H31N3O/c1-21-12-14-24(15-13-21)22(2)29(33)31-18-16-25(17-19-31)32-27-11-7-6-10-26(27)30-28(32)20-23-8-4-3-5-9-23/h3-15,22,25H,16-20H2,1-2H3/t22-/m0/s1
InChIKeyRWJIHNBDPVHZJY-QFIPXVFZSA-N
MW437.59 g/mol
LogP5.90
Rot. Bonds5

About (2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one

(2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one (PubChem CID 92772684) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is (2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one
PubChem CID92772684
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name(2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one
SMILESCc1ccc([C@H](C)C(=O)N2CCC(n3c(Cc4ccccc4)nc4ccccc43)CC2)cc1
InChIInChI=1S/C29H31N3O/c1-21-12-14-24(15-13-21)22(2)29(33)31-18-16-25(17-19-31)32-27-11-7-6-10-26(27)30-28(32)20-23-8-4-3-5-9-23/h3-15,22,25H,16-20H2,1-2H3/t22-/m0/s1
InChIKeyRWJIHNBDPVHZJY-QFIPXVFZSA-N
XLogP5.90
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one 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

(3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one
CID 92772347
(2S)-2-amino-1-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propan-1-one
CID 129393280
(2R)-2-amino-1-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120873998
1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 46092198
4-[4-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]piperidin-1-yl]-4-oxobutanamide
CID 42431242
2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
CID 51494309
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 110712110
2-[(4-methoxyphenyl)methyl]-1-(1-propylpiperidin-4-yl)benzimidazole
CID 26345971
2-amino-2-methyl-N-[1-oxo-5-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]pentan-2-yl]propanamide;hydrochloride
CID 21222234
1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 75399301
3-(2-benzylbenzimidazol-1-yl)butan-2-one
CID 16995648
3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 16675558

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one?
The IUPAC name of (2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one (CID 92772684) is (2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one?
The canonical SMILES for (2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one is Cc1ccc([C@H](C)C(=O)N2CCC(n3c(Cc4ccccc4)nc4ccccc43)CC2)cc1.
What is the InChIKey of (2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one?
The InChIKey is RWJIHNBDPVHZJY-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N3O/c1-21-12-14-24(15-13-21)22(2)29(33)31-18-16-25(17-19-31)32-27-11-7-6-10-26(27)30-28(32)20-23-8-4-3-5-9-23/h3-15,22,25H,16-20H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one?
(2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one has a molecular weight of 437.59 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 92772684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).