1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one

C26H36N4O2 — CID 122367612

IUPAC1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one
SMILESCCCCn1c(=O)n(CCCCCN2CCN(c3ccc(O)cc3)CC2)c2ccccc21
InChIInChI=1S/C26H36N4O2/c1-2-3-16-29-24-9-5-6-10-25(24)30(26(29)32)17-8-4-7-15-27-18-20-28(21-19-27)22-11-13-23(31)14-12-22/h5-6,9-14,31H,2-4,7-8,15-21H2,1H3
InChIKeyISJGATFMYZGSDU-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.30
Rot. Bonds10

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

1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one (PubChem CID 122367612) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one
PubChem CID122367612
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one
SMILESCCCCn1c(=O)n(CCCCCN2CCN(c3ccc(O)cc3)CC2)c2ccccc21
InChIInChI=1S/C26H36N4O2/c1-2-3-16-29-24-9-5-6-10-25(24)30(26(29)32)17-8-4-7-15-27-18-20-28(21-19-27)22-11-13-23(31)14-12-22/h5-6,9-14,31H,2-4,7-8,15-21H2,1H3
InChIKeyISJGATFMYZGSDU-UHFFFAOYSA-N
XLogP4.30
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 122367613
4-[4-(6-phenylhexyl)piperazin-1-yl]phenol
CID 69479444
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
1-decyl-3-methylbenzimidazol-2-one
CID 116621203
1-methyl-3-nonylbenzimidazol-2-one
CID 116621127
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(2-oxo-3-propylbenzimidazol-1-yl)acetamide
CID 27286571
1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 59144857
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one
CID 18089247
6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid
CID 21273516
3-butyl-1-(3-morpholin-4-ylpropyl)quinazoline-2,4-dione
CID 71495168
3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanoic acid
CID 134069455
1-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 102058215

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one?
The IUPAC name of 1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one (CID 122367612) is 1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one.
What is the SMILES notation for 1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one?
The canonical SMILES for 1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one is CCCCn1c(=O)n(CCCCCN2CCN(c3ccc(O)cc3)CC2)c2ccccc21.
What is the InChIKey of 1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one?
The InChIKey is ISJGATFMYZGSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-2-3-16-29-24-9-5-6-10-25(24)30(26(29)32)17-8-4-7-15-27-18-20-28(21-19-27)22-11-13-23(31)14-12-22/h5-6,9-14,31H,2-4,7-8,15-21H2,1H3.
What are the key properties of 1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one?
1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one has a molecular weight of 436.60 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one is sourced from PubChem (CID 122367612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).