2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide

C23H27N3O4 — CID 1442332

IUPAC2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)N(CC(=O)NC(C)C)C(=O)C(C)(C)O3)cc1
InChIInChI=1S/C23H27N3O4/c1-14(2)24-20(27)13-26-18-12-16(8-11-19(18)30-23(4,5)22(26)29)21(28)25-17-9-6-15(3)7-10-17/h6-12,14H,13H2,1-5H3,(H,24,27)(H,25,28)
InChIKeyLYJODPXTRYRTTM-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.28
Rot. Bonds5

About 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide

2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide (PubChem CID 1442332) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide
PubChem CID1442332
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)N(CC(=O)NC(C)C)C(=O)C(C)(C)O3)cc1
InChIInChI=1S/C23H27N3O4/c1-14(2)24-20(27)13-26-18-12-16(8-11-19(18)30-23(4,5)22(26)29)21(28)25-17-9-6-15(3)7-10-17/h6-12,14H,13H2,1-5H3,(H,24,27)(H,25,28)
InChIKeyLYJODPXTRYRTTM-UHFFFAOYSA-N
XLogP3.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide (CID 1442332) is 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)N(CC(=O)NC(C)C)C(=O)C(C)(C)O3)cc1.
What is the InChIKey of 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide?
The InChIKey is LYJODPXTRYRTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14(2)24-20(27)13-26-18-12-16(8-11-19(18)30-23(4,5)22(26)29)21(28)25-17-9-6-15(3)7-10-17/h6-12,14H,13H2,1-5H3,(H,24,27)(H,25,28).
What are the key properties of 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide?
2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 1442332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).