3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine

C24H38N3O+ — CID 54523511

IUPAC3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine
SMILESCCC1(C2=NC(C)(C)CO2)C=CC[N+](CC)(Cc2ccccc2)C1CCCN
InChIInChI=1S/C24H38N3O/c1-5-24(22-26-23(3,4)19-28-22)15-11-17-27(6-2,21(24)14-10-16-25)18-20-12-8-7-9-13-20/h7-9,11-13,15,21H,5-6,10,14,16-19,25H2,1-4H3/q+1
InChIKeySPOJWQUHJPENBI-UHFFFAOYSA-N
MW384.59 g/mol
LogP4.30
Rot. Bonds8

About 3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine

3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine (PubChem CID 54523511) has the molecular formula C24H38N3O+ and a molecular weight of 384.59 g/mol. Its IUPAC name is 3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine
PubChem CID54523511
Molecular FormulaC24H38N3O+
Molecular Weight384.59 g/mol
Exact Mass384.30
IUPAC Name3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine
SMILESCCC1(C2=NC(C)(C)CO2)C=CC[N+](CC)(Cc2ccccc2)C1CCCN
InChIInChI=1S/C24H38N3O/c1-5-24(22-26-23(3,4)19-28-22)15-11-17-27(6-2,21(24)14-10-16-25)18-20-12-8-7-9-13-20/h7-9,11-13,15,21H,5-6,10,14,16-19,25H2,1-4H3/q+1
InChIKeySPOJWQUHJPENBI-UHFFFAOYSA-N
XLogP4.30
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine?
The IUPAC name of 3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine (CID 54523511) is 3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine.
What is the SMILES notation for 3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine?
The canonical SMILES for 3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine is CCC1(C2=NC(C)(C)CO2)C=CC[N+](CC)(Cc2ccccc2)C1CCCN.
What is the InChIKey of 3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine?
The InChIKey is SPOJWQUHJPENBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N3O/c1-5-24(22-26-23(3,4)19-28-22)15-11-17-27(6-2,21(24)14-10-16-25)18-20-12-8-7-9-13-20/h7-9,11-13,15,21H,5-6,10,14,16-19,25H2,1-4H3/q+1.
What are the key properties of 3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine?
3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine has a molecular weight of 384.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,3-diethyl-2,6-dihydropyridin-1-ium-2-yl]propan-1-amine is sourced from PubChem (CID 54523511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).