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

C19H28N3O3+ — CID 3551660

IUPACN-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)NCC[NH+]1CCCCCC1
InChIInChI=1S/C19H27N3O3/c23-18(20-10-14-21-11-5-1-2-6-12-21)9-13-22-16-7-3-4-8-17(16)25-15-19(22)24/h3-4,7-8H,1-2,5-6,9-15H2,(H,20,23)/p+1
InChIKeyAWYAUWYBALIDPK-UHFFFAOYSA-O
MW346.45 g/mol
LogP0.38
Rot. Bonds6

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

N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 3551660) 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]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID3551660
Molecular FormulaC19H28N3O3+
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC NameN-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)NCC[NH+]1CCCCCC1
InChIInChI=1S/C19H27N3O3/c23-18(20-10-14-21-11-5-1-2-6-12-21)9-13-22-16-7-3-4-8-17(16)25-15-19(22)24/h3-4,7-8H,1-2,5-6,9-15H2,(H,20,23)/p+1
InChIKeyAWYAUWYBALIDPK-UHFFFAOYSA-O
XLogP0.38
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-morpholin-4-ium-4-ylethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3690149
N-(3-cyclopentylpropyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 38857092
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3240979
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 17403868
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3600725
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992
2-(2-fluorophenyl)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]acetamide
CID 110729840
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9305476
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 40716730
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 3551660) is N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is O=C(CCN1C(=O)COc2ccccc21)NCC[NH+]1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is AWYAUWYBALIDPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O3/c23-18(20-10-14-21-11-5-1-2-6-12-21)9-13-22-16-7-3-4-8-17(16)25-15-19(22)24/h3-4,7-8H,1-2,5-6,9-15H2,(H,20,23)/p+1.
What are the key properties of N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 346.45 g/mol, XLogP of 0.38, 6 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]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 3551660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).