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

C21H25ClN4O — CID 23369424

IUPAC3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H25ClN4O/c22-17-7-1-3-9-19(17)25-15-13-24(14-16-25)11-5-6-12-26-20-10-4-2-8-18(20)23-21(26)27/h1-4,7-10H,5-6,11-16H2,(H,23,27)
InChIKeyXQKLQIVRZLSRAI-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.59
Rot. Bonds6

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

3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one (PubChem CID 23369424) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one
PubChem CID23369424
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H25ClN4O/c22-17-7-1-3-9-19(17)25-15-13-24(14-16-25)11-5-6-12-26-20-10-4-2-8-18(20)23-21(26)27/h1-4,7-10H,5-6,11-16H2,(H,23,27)
InChIKeyXQKLQIVRZLSRAI-UHFFFAOYSA-N
XLogP3.59
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.59
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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Related Compounds

3-[5-[4-(2,4-dichlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one
CID 165128018
3-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
CID 165127975
3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
CID 165127999
3-[2-[4-(2-hydroxy-3-methylphenyl)piperazin-1-yl]ethyl]-1H-benzimidazol-2-one
CID 58882201
3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one
CID 23369442
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
3-[3-(4-benzylpiperidin-1-yl)propyl]-1H-benzimidazol-2-one
CID 10427916
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
CID 67375779
3-(4-aminobutyl)-1H-benzimidazol-2-one
CID 66831527
3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one
CID 807407
3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
CID 13105572
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one
CID 139617049

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one (CID 23369424) is 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one?
The InChIKey is XQKLQIVRZLSRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c22-17-7-1-3-9-19(17)25-15-13-24(14-16-25)11-5-6-12-26-20-10-4-2-8-18(20)23-21(26)27/h1-4,7-10H,5-6,11-16H2,(H,23,27).
What are the key properties of 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one?
3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one has a molecular weight of 384.91 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 23369424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).