(4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone

C22H27N2O2+ — CID 7762308

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H26N2O2/c25-22(20-12-7-17-26-20)24-15-13-23(14-16-24)21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2/p+1/t20-/m0/s1
InChIKeyOOXCYJBCWHTHFJ-FQEVSTJZSA-O
MW351.47 g/mol
LogP1.68
Rot. Bonds4

About (4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone

(4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone (PubChem CID 7762308) has the molecular formula C22H27N2O2+ and a molecular weight of 351.47 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone
PubChem CID7762308
Molecular FormulaC22H27N2O2+
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H26N2O2/c25-22(20-12-7-17-26-20)24-15-13-23(14-16-24)21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2/p+1/t20-/m0/s1
InChIKeyOOXCYJBCWHTHFJ-FQEVSTJZSA-O
XLogP1.68
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 2077821
N-(2-methyl-1-phenylpropyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 86914120
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538
1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone
CID 9041257
(4-benzylidenepiperidin-1-yl)-(oxolan-2-yl)methanone
CID 71977470
(4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 6962398
(4-benzylpiperidin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 40606305
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
4-(oxolane-2-carbonyl)-N-(2-phenylbutyl)piperazine-1-carboxamide
CID 86914075
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40572583
(3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one
CID 6925811
N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300971

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone (CID 7762308) is (4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone is O=C([C@@H]1CCCO1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone?
The InChIKey is OOXCYJBCWHTHFJ-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H26N2O2/c25-22(20-12-7-17-26-20)24-15-13-23(14-16-24)21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2/p+1/t20-/m0/s1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone?
(4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone has a molecular weight of 351.47 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 7762308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).