3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one

C27H29ClN4O — CID 13105521

IUPAC3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29ClN4O/c28-23-12-13-24-25(20-23)32(27(33)29-24)15-7-14-30-16-18-31(19-17-30)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-13,20,26H,7,14-19H2,(H,29,33)
InChIKeyYJUXLPGPOWZONF-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.78
Rot. Bonds7

About 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one

3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one (PubChem CID 13105521) has the molecular formula C27H29ClN4O and a molecular weight of 461.01 g/mol. Its IUPAC name is 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one
PubChem CID13105521
Molecular FormulaC27H29ClN4O
Molecular Weight461.01 g/mol
Exact Mass460.20
IUPAC Name3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29ClN4O/c28-23-12-13-24-25(20-23)32(27(33)29-24)15-7-14-30-16-18-31(19-17-30)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-13,20,26H,7,14-19H2,(H,29,33)
InChIKeyYJUXLPGPOWZONF-UHFFFAOYSA-N
XLogP4.78
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
CID 13105572
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 13488383
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane
CID 67568717
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride
CID 20506369
3-[5-[4-(2,4-dichlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one
CID 165128018
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole
CID 4680797
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
CID 123286407
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one
CID 23369424

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one (CID 13105521) is 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one is O=c1[nH]c2ccc(Cl)cc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one?
The InChIKey is YJUXLPGPOWZONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O/c28-23-12-13-24-25(20-23)32(27(33)29-24)15-7-14-30-16-18-31(19-17-30)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-13,20,26H,7,14-19H2,(H,29,33).
What are the key properties of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one?
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one has a molecular weight of 461.01 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one is sourced from PubChem (CID 13105521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).