N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C23H35N3O3 — CID 3660976

IUPACN-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)NCCCN1CCCCCC1)C(=O)CO2
InChIInChI=1S/C23H35N3O3/c1-23(2,3)18-9-10-20-19(15-18)26(22(28)17-29-20)16-21(27)24-11-8-14-25-12-6-4-5-7-13-25/h9-10,15H,4-8,11-14,16-17H2,1-3H3,(H,24,27)
InChIKeyQLVDQNAHUHXBDF-UHFFFAOYSA-N
MW401.55 g/mol
LogP3.09
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 3660976) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID3660976
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)NCCCN1CCCCCC1)C(=O)CO2
InChIInChI=1S/C23H35N3O3/c1-23(2,3)18-9-10-20-19(15-18)26(22(28)17-29-20)16-21(27)24-11-8-14-25-12-6-4-5-7-13-25/h9-10,15H,4-8,11-14,16-17H2,1-3H3,(H,24,27)
InChIKeyQLVDQNAHUHXBDF-UHFFFAOYSA-N
XLogP3.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-hexylacetamide
CID 3411032
N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3660975
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 15994004
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20861542
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylpropyl)acetamide
CID 42787928
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 92664959
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4110036
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 46857160
N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20876459
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 4104320
4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-cyclohexylbutanamide
CID 42787942

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 3660976) is N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC(C)(C)c1ccc2c(c1)N(CC(=O)NCCCN1CCCCCC1)C(=O)CO2.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is QLVDQNAHUHXBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-23(2,3)18-9-10-20-19(15-18)26(22(28)17-29-20)16-21(27)24-11-8-14-25-12-6-4-5-7-13-25/h9-10,15H,4-8,11-14,16-17H2,1-3H3,(H,24,27).
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 401.55 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 3660976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).