6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one

C15H22N2O3 — CID 64600292

IUPAC6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCOCCC(C)NC(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H22N2O3/c1-10(6-7-19-3)16-11(2)12-4-5-14-13(8-12)17-15(18)9-20-14/h4-5,8,10-11,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyOWOKUDKTKQQTPB-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.09
Rot. Bonds6

About 6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one

6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 64600292) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID64600292
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCOCCC(C)NC(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H22N2O3/c1-10(6-7-19-3)16-11(2)12-4-5-14-13(8-12)17-15(18)9-20-14/h4-5,8,10-11,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyOWOKUDKTKQQTPB-UHFFFAOYSA-N
XLogP2.09
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyethoxy)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 94022978
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
(2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide
CID 34331873
6-[1-[(2-methoxy-2-methylpropyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104759503
N-ethyl-2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanamide
CID 43574158
methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
CID 43322249
6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43207367
6-[1-[(3-methoxycyclobutyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104871419
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
(2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide
CID 34328305
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one (CID 64600292) is 6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one is COCCC(C)NC(C)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OWOKUDKTKQQTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(6-7-19-3)16-11(2)12-4-5-14-13(8-12)17-15(18)9-20-14/h4-5,8,10-11,16H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 278.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 64600292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).