N-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

C22H31N3O4 — CID 3222894

IUPACN-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)C(C)(C)O2
InChIInChI=1S/C22H31N3O4/c1-21(2,3)24-19(27)14-10-11-17-16(12-14)25(20(28)22(4,5)29-17)13-18(26)23-15-8-6-7-9-15/h10-12,15H,6-9,13H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyGUNFSRSIYIBQRI-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.78
Rot. Bonds4

About N-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

N-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3222894) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3222894
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)C(C)(C)O2
InChIInChI=1S/C22H31N3O4/c1-21(2,3)24-19(27)14-10-11-17-16(12-14)25(20(28)22(4,5)29-17)13-18(26)23-15-8-6-7-9-15/h10-12,15H,6-9,13H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyGUNFSRSIYIBQRI-UHFFFAOYSA-N
XLogP2.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3222894) is N-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)C(C)(C)O2.
What is the InChIKey of N-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is GUNFSRSIYIBQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-21(2,3)24-19(27)14-10-11-17-16(12-14)25(20(28)22(4,5)29-17)13-18(26)23-15-8-6-7-9-15/h10-12,15H,6-9,13H2,1-5H3,(H,23,26)(H,24,27).
What are the key properties of N-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
N-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3222894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).