(3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one

C29H31N3O — CID 92772347

IUPAC(3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one
SMILESC[C@H](CC(=O)N1CCC(n2c(Cc3ccccc3)nc3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C29H31N3O/c1-22(24-12-6-3-7-13-24)20-29(33)31-18-16-25(17-19-31)32-27-15-9-8-14-26(27)30-28(32)21-23-10-4-2-5-11-23/h2-15,22,25H,16-21H2,1H3/t22-/m1/s1
InChIKeyVUQQSYAVFCUHKI-JOCHJYFZSA-N
MW437.59 g/mol
LogP5.98
Rot. Bonds6

About (3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one

(3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one (PubChem CID 92772347) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is (3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one
PubChem CID92772347
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name(3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one
SMILESC[C@H](CC(=O)N1CCC(n2c(Cc3ccccc3)nc3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C29H31N3O/c1-22(24-12-6-3-7-13-24)20-29(33)31-18-16-25(17-19-31)32-27-15-9-8-14-26(27)30-28(32)21-23-10-4-2-5-11-23/h2-15,22,25H,16-21H2,1H3/t22-/m1/s1
InChIKeyVUQQSYAVFCUHKI-JOCHJYFZSA-N
XLogP5.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one
CID 92772684
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
1-[4-(methylamino)piperidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119561474
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559
(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-acetylpiperazin-1-yl)-2-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]ethanone
CID 136520142
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 10812266
2-(2-benzylbenzimidazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 16995636

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of (3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one (CID 92772347) is (3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for (3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for (3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one is C[C@H](CC(=O)N1CCC(n2c(Cc3ccccc3)nc3ccccc32)CC1)c1ccccc1.
What is the InChIKey of (3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one?
The InChIKey is VUQQSYAVFCUHKI-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31N3O/c1-22(24-12-6-3-7-13-24)20-29(33)31-18-16-25(17-19-31)32-27-15-9-8-14-26(27)30-28(32)21-23-10-4-2-5-11-23/h2-15,22,25H,16-21H2,1H3/t22-/m1/s1.
What are the key properties of (3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one?
(3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one has a molecular weight of 437.59 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 92772347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).