3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride

C14H20ClN3O3 — CID 119728794

IUPAC3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NC(C)c1ccc2c(c1)NC(=O)CO2.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-8(15)5-13(18)16-9(2)10-3-4-12-11(6-10)17-14(19)7-20-12;/h3-4,6,8-9H,5,7,15H2,1-2H3,(H,16,18)(H,17,19);1H
InChIKeyKXQSGSLBDQCSEH-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.35
Rot. Bonds4

About 3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride

3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride (PubChem CID 119728794) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
PubChem CID119728794
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NC(C)c1ccc2c(c1)NC(=O)CO2.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-8(15)5-13(18)16-9(2)10-3-4-12-11(6-10)17-14(19)7-20-12;/h3-4,6,8-9H,5,7,15H2,1-2H3,(H,16,18)(H,17,19);1H
InChIKeyKXQSGSLBDQCSEH-UHFFFAOYSA-N
XLogP1.35
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
2-(2-methoxyethoxy)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 94022978
N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-thiophen-2-ylacetamide
CID 38960523
3-(methanesulfonamido)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 71896961
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 97088714
2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43063607
4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid
CID 125150963
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride (CID 119728794) is 3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride is CC(N)CC(=O)NC(C)c1ccc2c(c1)NC(=O)CO2.Cl.
What is the InChIKey of 3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride?
The InChIKey is KXQSGSLBDQCSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-8(15)5-13(18)16-9(2)10-3-4-12-11(6-10)17-14(19)7-20-12;/h3-4,6,8-9H,5,7,15H2,1-2H3,(H,16,18)(H,17,19);1H.
What are the key properties of 3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride?
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119728794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).