(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

C23H26N3O2+ — CID 9041190

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2/c1-17-21(18(2)28-24-17)23(27)26-15-13-25(14-16-26)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,22H,13-16H2,1-2H3/p+1
InChIKeyLHPRYZJBRDAOHX-UHFFFAOYSA-O
MW376.48 g/mol
LogP2.42
Rot. Bonds4

About (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (PubChem CID 9041190) has the molecular formula C23H26N3O2+ and a molecular weight of 376.48 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
PubChem CID9041190
Molecular FormulaC23H26N3O2+
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2/c1-17-21(18(2)28-24-17)23(27)26-15-13-25(14-16-26)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,22H,13-16H2,1-2H3/p+1
InChIKeyLHPRYZJBRDAOHX-UHFFFAOYSA-O
XLogP2.42
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (CID 9041190) is (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is Cc1noc(C)c1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is LHPRYZJBRDAOHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O2/c1-17-21(18(2)28-24-17)23(27)26-15-13-25(14-16-26)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,22H,13-16H2,1-2H3/p+1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 376.48 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 9041190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).