3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C27H34N4O2 — CID 40880204

IUPAC3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C27H34N4O2/c1-20(26(32)30-15-11-22(12-16-30)19-21-7-3-2-4-8-21)29-17-13-23(14-18-29)31-25-10-6-5-9-24(25)28-27(31)33/h2-10,20,22-23H,11-19H2,1H3,(H,28,33)/t20-/m0/s1
InChIKeyIXKZPWRJRYLCIO-FQEVSTJZSA-N
MW446.60 g/mol
LogP3.84
Rot. Bonds5

About 3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 40880204) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID40880204
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C27H34N4O2/c1-20(26(32)30-15-11-22(12-16-30)19-21-7-3-2-4-8-21)29-17-13-23(14-18-29)31-25-10-6-5-9-24(25)28-27(31)33/h2-10,20,22-23H,11-19H2,1H3,(H,28,33)/t20-/m0/s1
InChIKeyIXKZPWRJRYLCIO-FQEVSTJZSA-N
XLogP3.84
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-benzylpiperidin-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119349611
1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one
CID 13345092
N-[4-methyl-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentan-2-yl]benzamide
CID 44756255
3-[1-(2-aminopentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274801
2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17411944
3-[1-(2-amino-3-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119696098
2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119646213
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
N-(4-bromophenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 46631954
2-(4-benzylpiperidin-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110023755
4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
CID 136524901
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 9431608

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 40880204) is 3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is IXKZPWRJRYLCIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-20(26(32)30-15-11-22(12-16-30)19-21-7-3-2-4-8-21)29-17-13-23(14-18-29)31-25-10-6-5-9-24(25)28-27(31)33/h2-10,20,22-23H,11-19H2,1H3,(H,28,33)/t20-/m0/s1.
What are the key properties of 3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 446.60 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 40880204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).