4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C21H24N2O3 — CID 6487019

IUPAC4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C(C)(C)O2
InChIInChI=1S/C21H24N2O3/c1-14(2)22-19(24)16-10-11-18-17(12-16)23(20(25)21(3,4)26-18)13-15-8-6-5-7-9-15/h5-12,14H,13H2,1-4H3,(H,22,24)
InChIKeyDHVIOMMDNKLBPL-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.53
Rot. Bonds4

About 4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 6487019) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID6487019
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C(C)(C)O2
InChIInChI=1S/C21H24N2O3/c1-14(2)22-19(24)16-10-11-18-17(12-16)23(20(25)21(3,4)26-18)13-15-8-6-5-7-9-15/h5-12,14H,13H2,1-4H3,(H,22,24)
InChIKeyDHVIOMMDNKLBPL-UHFFFAOYSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 6487019) is 4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is CC(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C(C)(C)O2.
What is the InChIKey of 4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is DHVIOMMDNKLBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14(2)22-19(24)16-10-11-18-17(12-16)23(20(25)21(3,4)26-18)13-15-8-6-5-7-9-15/h5-12,14H,13H2,1-4H3,(H,22,24).
What are the key properties of 4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 6487019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).