3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one

C31H36N4O — CID 20506317

IUPAC3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one
SMILESC=C(C)n1c(=O)n(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cc(C)ccc21
InChIInChI=1S/C31H36N4O/c1-24(2)35-28-16-15-25(3)23-29(28)34(31(35)36)18-10-17-32-19-21-33(22-20-32)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-16,23,30H,1,10,17-22H2,2-3H3
InChIKeyZUJKVJFSIZIIGI-UHFFFAOYSA-N
MW480.66 g/mol
LogP5.40
Rot. Bonds8

About 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one

3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one (PubChem CID 20506317) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one
PubChem CID20506317
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one
SMILESC=C(C)n1c(=O)n(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cc(C)ccc21
InChIInChI=1S/C31H36N4O/c1-24(2)35-28-16-15-25(3)23-29(28)34(31(35)36)18-10-17-32-19-21-33(22-20-32)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-16,23,30H,1,10,17-22H2,2-3H3
InChIKeyZUJKVJFSIZIIGI-UHFFFAOYSA-N
XLogP5.40
TPSA33.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride
CID 20506369
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride
CID 20502539
1-benzhydryl-4-butylpiperazine
CID 13416419
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride
CID 3066238
1-butyl-3-prop-1-en-2-ylbenzimidazol-2-one
CID 12706858
N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide
CID 20605970
3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 15645947
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole
CID 4680797
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 13488383
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one
CID 13105521
10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid
CID 19700573
1-benzhydryl-4-octylpiperazine
CID 12006583

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one?
The IUPAC name of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one (CID 20506317) is 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one.
What is the SMILES notation for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one?
The canonical SMILES for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one is C=C(C)n1c(=O)n(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cc(C)ccc21.
What is the InChIKey of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one?
The InChIKey is ZUJKVJFSIZIIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O/c1-24(2)35-28-16-15-25(3)23-29(28)34(31(35)36)18-10-17-32-19-21-33(22-20-32)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-16,23,30H,1,10,17-22H2,2-3H3.
What are the key properties of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one?
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one has a molecular weight of 480.66 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one is sourced from PubChem (CID 20506317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).