3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one

C23H26ClN3O2 — CID 158710613

IUPAC3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cc(Cl)cc(C(=O)CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1
InChIInChI=1S/C23H26ClN3O2/c1-16-13-17(15-18(24)14-16)22(28)7-4-10-26-11-8-19(9-12-26)27-21-6-3-2-5-20(21)25-23(27)29/h2-3,5-6,13-15,19H,4,7-12H2,1H3,(H,25,29)
InChIKeyCPVDBWHUJIRRCN-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.59
Rot. Bonds6

About 3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 158710613) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID158710613
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cc(Cl)cc(C(=O)CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1
InChIInChI=1S/C23H26ClN3O2/c1-16-13-17(15-18(24)14-16)22(28)7-4-10-26-11-8-19(9-12-26)27-21-6-3-2-5-20(21)25-23(27)29/h2-3,5-6,13-15,19H,4,7-12H2,1H3,(H,25,29)
InChIKeyCPVDBWHUJIRRCN-UHFFFAOYSA-N
XLogP4.59
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[4-oxo-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 163321934
N,N-dimethyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 51078345
3-[1-[3-[ethyl(methyl)amino]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968531
2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 18187410
3-[1-[3-(N-methylanilino)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968530
3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968593
3-[1-[3-(N-phenylanilino)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 12763869
3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968490
3-[1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968543
3,4-dichloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 25105699
2,5-dichloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 21428849
6-[3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one
CID 13120827

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 158710613) is 3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1cc(Cl)cc(C(=O)CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1.
What is the InChIKey of 3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is CPVDBWHUJIRRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-16-13-17(15-18(24)14-16)22(28)7-4-10-26-11-8-19(9-12-26)27-21-6-3-2-5-20(21)25-23(27)29/h2-3,5-6,13-15,19H,4,7-12H2,1H3,(H,25,29).
What are the key properties of 3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 411.93 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3-chloro-5-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 158710613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).