2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one

C24H28N2O3 — CID 75768670

IUPAC2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)N1CCC(Cc3ccccc3)CC1)O2
InChIInChI=1S/C24H28N2O3/c1-17-9-10-21-20(15-17)25(3)22(27)24(2,29-21)23(28)26-13-11-19(12-14-26)16-18-7-5-4-6-8-18/h4-10,15,19H,11-14,16H2,1-3H3
InChIKeyVXLSWFCOCICQRQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.59
Rot. Bonds3

About 2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one

2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one (PubChem CID 75768670) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one
PubChem CID75768670
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)N1CCC(Cc3ccccc3)CC1)O2
InChIInChI=1S/C24H28N2O3/c1-17-9-10-21-20(15-17)25(3)22(27)24(2,29-21)23(28)26-13-11-19(12-14-26)16-18-7-5-4-6-8-18/h4-10,15,19H,11-14,16H2,1-3H3
InChIKeyVXLSWFCOCICQRQ-UHFFFAOYSA-N
XLogP3.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)piperidine-4-carboxylate
CID 75768338
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
1-(4-benzylpiperidine-1-carbonyl)-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 108979983
1-(4-benzylpiperidin-1-yl)-2-[(3-methylphenyl)methylamino]ethanone
CID 108996770
(5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7178688
[1-(4-benzylpiperidine-1-carbonyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 108971633
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 3373754
[1-(4-benzylpiperidine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 108972015
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512875
[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone
CID 90504581

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one (CID 75768670) is 2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)N1CCC(Cc3ccccc3)CC1)O2.
What is the InChIKey of 2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one?
The InChIKey is VXLSWFCOCICQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-17-9-10-21-20(15-17)25(3)22(27)24(2,29-21)23(28)26-13-11-19(12-14-26)16-18-7-5-4-6-8-18/h4-10,15,19H,11-14,16H2,1-3H3.
What are the key properties of 2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one?
2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one has a molecular weight of 392.50 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 75768670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).