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

C24H28N3O2+ — CID 9041235

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
SMILESCCc1noc(C)c1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H27N3O2/c1-3-21-22(18(2)29-25-21)24(28)27-16-14-26(15-17-27)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,23H,3,14-17H2,1-2H3/p+1
InChIKeyZUHQHANBZZDVLS-UHFFFAOYSA-O
MW390.51 g/mol
LogP2.68
Rot. Bonds5

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

(4-benzhydrylpiperazin-4-ium-1-yl)-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 9041235) has the molecular formula C24H28N3O2+ and a molecular weight of 390.51 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID9041235
Molecular FormulaC24H28N3O2+
Molecular Weight390.51 g/mol
Exact Mass390.22
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
SMILESCCc1noc(C)c1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H27N3O2/c1-3-21-22(18(2)29-25-21)24(28)27-16-14-26(15-17-27)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,23H,3,14-17H2,1-2H3/p+1
InChIKeyZUHQHANBZZDVLS-UHFFFAOYSA-O
XLogP2.68
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.68
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-ethyl-5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone (CID 9041235) is (4-benzhydrylpiperazin-4-ium-1-yl)-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone is CCc1noc(C)c1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is ZUHQHANBZZDVLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27N3O2/c1-3-21-22(18(2)29-25-21)24(28)27-16-14-26(15-17-27)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,23H,3,14-17H2,1-2H3/p+1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone?
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 390.51 g/mol, XLogP of 2.68, 5 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-ethyl-5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 9041235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).