[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate

C27H26N4O3 — CID 23744555

IUPAC[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C27H26N4O3/c32-25(18-34-27(33)22-11-12-23-24(17-22)29-19-28-23)30-13-15-31(16-14-30)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,19,26H,13-16,18H2,(H,28,29)
InChIKeyIGBAFNUNQOHQIU-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.65
Rot. Bonds6

About [2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate

[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate (PubChem CID 23744555) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
PubChem CID23744555
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C27H26N4O3/c32-25(18-34-27(33)22-11-12-23-24(17-22)29-19-28-23)30-13-15-31(16-14-30)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,19,26H,13-16,18H2,(H,28,29)
InChIKeyIGBAFNUNQOHQIU-UHFFFAOYSA-N
XLogP3.65
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23744569
4-benzhydryl-N-(3H-benzimidazol-5-yl)piperazine-1-carboxamide
CID 108885798
2-(4-benzhydrylpiperazin-1-yl)-N-(3H-benzimidazol-5-yl)-2-oxoacetamide
CID 108504765
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108535721
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108547374
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108546406
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]benzamide
CID 38859014
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 27027721
(3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate
CID 23999443
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 60563349
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate (CID 23744555) is [2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate is O=C(OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2nc[nH]c2c1.
What is the InChIKey of [2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate?
The InChIKey is IGBAFNUNQOHQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c32-25(18-34-27(33)22-11-12-23-24(17-22)29-19-28-23)30-13-15-31(16-14-30)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,19,26H,13-16,18H2,(H,28,29).
What are the key properties of [2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate?
[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23744555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).