3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one

C22H27ClN4O — CID 42618267

IUPAC3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H27ClN4O/c23-18-7-6-8-19(17-18)26-15-13-25(14-16-26)11-4-1-5-12-27-21-10-3-2-9-20(21)24-22(27)28/h2-3,6-10,17H,1,4-5,11-16H2,(H,24,28)
InChIKeyYXVAESPABVPFKV-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.98
Rot. Bonds7

About 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one

3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one (PubChem CID 42618267) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one
PubChem CID42618267
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H27ClN4O/c23-18-7-6-8-19(17-18)26-15-13-25(14-16-26)11-4-1-5-12-27-21-10-3-2-9-20(21)24-22(27)28/h2-3,6-10,17H,1,4-5,11-16H2,(H,24,28)
InChIKeyYXVAESPABVPFKV-UHFFFAOYSA-N
XLogP3.98
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one (CID 42618267) is 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one?
The InChIKey is YXVAESPABVPFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c23-18-7-6-8-19(17-18)26-15-13-25(14-16-26)11-4-1-5-12-27-21-10-3-2-9-20(21)24-22(27)28/h2-3,6-10,17H,1,4-5,11-16H2,(H,24,28).
What are the key properties of 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one?
3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one has a molecular weight of 398.94 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 42618267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).