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

C23H36N3O3+ — CID 3660975

IUPACN-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)NCCC[NH+]1CCCCCC1)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)/p+1
InChIKeyQLVDQNAHUHXBDF-UHFFFAOYSA-O
MW402.56 g/mol
LogP1.67
Rot. Bonds6

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

N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 3660975) has the molecular formula C23H36N3O3+ and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID3660975
Molecular FormulaC23H36N3O3+
Molecular Weight402.56 g/mol
Exact Mass402.28
IUPAC NameN-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)NCCC[NH+]1CCCCCC1)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)/p+1
InChIKeyQLVDQNAHUHXBDF-UHFFFAOYSA-O
XLogP1.67
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3660976
N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3600725
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 15994004
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylpropyl)acetamide
CID 42787928
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 46857160
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3R)-oxan-3-yl]acetamide
CID 51497838
4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 82033065
4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-cyclohexylbutanamide
CID 42787942
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide
CID 3570488
N-(2-morpholin-4-ium-4-ylethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3690149

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 3660975) is N-[3-(azepan-1-ium-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-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC(C)(C)c1ccc2c(c1)N(CC(=O)NCCC[NH+]1CCCCCC1)C(=O)CO2.
What is the InChIKey of N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is QLVDQNAHUHXBDF-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 402.56 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 3660975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).