N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C19H28N3O3+ — CID 3600725

IUPACN-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2c(c1)N(CC(=O)NCC[NH+]1CCCCCC1)C(=O)CO2
InChIInChI=1S/C19H27N3O3/c1-15-6-7-17-16(12-15)22(19(24)14-25-17)13-18(23)20-8-11-21-9-4-2-3-5-10-21/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,20,23)/p+1
InChIKeyZULLPAUMCOWZRJ-UHFFFAOYSA-O
MW346.45 g/mol
LogP0.30
Rot. Bonds5

About N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 3600725) has the molecular formula C19H28N3O3+ and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID3600725
Molecular FormulaC19H28N3O3+
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC NameN-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2c(c1)N(CC(=O)NCC[NH+]1CCCCCC1)C(=O)CO2
InChIInChI=1S/C19H27N3O3/c1-15-6-7-17-16(12-15)22(19(24)14-25-17)13-18(23)20-8-11-21-9-4-2-3-5-10-21/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,20,23)/p+1
InChIKeyZULLPAUMCOWZRJ-UHFFFAOYSA-O
XLogP0.30
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide with MolForge

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Related Compounds

N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3660975
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 7418764
N-(2-morpholin-4-ium-4-ylethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3690149
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6544541
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 18773522
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3551660
N-[2-(dimethylamino)ethyl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 143767409
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410820
N-(2-aminoethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 39163215
N-(4-chloro-3-methylphenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18773554
N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3707504

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 3600725) is N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is Cc1ccc2c(c1)N(CC(=O)NCC[NH+]1CCCCCC1)C(=O)CO2.
What is the InChIKey of N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is ZULLPAUMCOWZRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O3/c1-15-6-7-17-16(12-15)22(19(24)14-25-17)13-18(23)20-8-11-21-9-4-2-3-5-10-21/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,20,23)/p+1.
What are the key properties of N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 346.45 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 3600725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).