3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

C21H22ClN3O3 — CID 17468558

IUPAC3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H22ClN3O3/c1-14(28-17-8-6-15(22)7-9-17)20(26)24-12-10-16(11-13-24)25-19-5-3-2-4-18(19)23-21(25)27/h2-9,14,16H,10-13H2,1H3,(H,23,27)
InChIKeySHGLCNRUEFQPKP-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.61
Rot. Bonds4

About 3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 17468558) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID17468558
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H22ClN3O3/c1-14(28-17-8-6-15(22)7-9-17)20(26)24-12-10-16(11-13-24)25-19-5-3-2-4-18(19)23-21(25)27/h2-9,14,16H,10-13H2,1H3,(H,23,27)
InChIKeySHGLCNRUEFQPKP-UHFFFAOYSA-N
XLogP3.61
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 27184460
3-[1-(2-amino-3-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119696098
4-chloro-N-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 17436936
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766
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-(4-ethoxybenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 51245657
N-[4-methyl-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentan-2-yl]benzamide
CID 44756255
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
3-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 110168464
3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 40880204
2,2-difluoroethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 172967860

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 17468558) is 3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(Oc1ccc(Cl)cc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is SHGLCNRUEFQPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-14(28-17-8-6-15(22)7-9-17)20(26)24-12-10-16(11-13-24)25-19-5-3-2-4-18(19)23-21(25)27/h2-9,14,16H,10-13H2,1H3,(H,23,27).
What are the key properties of 3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 399.88 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 17468558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).