N-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide

C22H31N3O4 — CID 3222875

IUPACN-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)(C)O2
InChIInChI=1S/C22H31N3O4/c1-21(2,3)23-19(27)15-9-10-17-16(13-15)25(20(28)22(4,5)29-17)14-18(26)24-11-7-6-8-12-24/h9-10,13H,6-8,11-12,14H2,1-5H3,(H,23,27)
InChIKeyIJNQATRRFLPYRQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.73
Rot. Bonds3

About N-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide

N-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide (PubChem CID 3222875) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
PubChem CID3222875
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)(C)O2
InChIInChI=1S/C22H31N3O4/c1-21(2,3)23-19(27)15-9-10-17-16(13-15)25(20(28)22(4,5)29-17)14-18(26)24-11-7-6-8-12-24/h9-10,13H,6-8,11-12,14H2,1-5H3,(H,23,27)
InChIKeyIJNQATRRFLPYRQ-UHFFFAOYSA-N
XLogP2.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide (CID 3222875) is N-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide is CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)(C)O2.
What is the InChIKey of N-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide?
The InChIKey is IJNQATRRFLPYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-21(2,3)23-19(27)15-9-10-17-16(13-15)25(20(28)22(4,5)29-17)14-18(26)24-11-7-6-8-12-24/h9-10,13H,6-8,11-12,14H2,1-5H3,(H,23,27).
What are the key properties of N-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide?
N-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3222875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).