6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one

C13H18N2O3 — CID 115217508

IUPAC6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCN(CCCCO)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H18N2O3/c1-15(6-2-3-7-16)10-4-5-12-11(8-10)14-13(17)9-18-12/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,14,17)
InChIKeySKNRCVPTQIILAX-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.23
Rot. Bonds5

About 6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one

6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 115217508) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID115217508
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCN(CCCCO)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H18N2O3/c1-15(6-2-3-7-16)10-4-5-12-11(8-10)14-13(17)9-18-12/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,14,17)
InChIKeySKNRCVPTQIILAX-UHFFFAOYSA-N
XLogP1.23
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one
CID 115201828
6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 115214737
6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one
CID 115250676
2-amino-3-hydroxy-N-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 115179746
N,2-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 118138222
N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763786
2-amino-N-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 115152304
3-amino-2-hydroxy-N-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 115180423
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
CID 57415809
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259

Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one (CID 115217508) is 6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one is CN(CCCCO)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is SKNRCVPTQIILAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(6-2-3-7-16)10-4-5-12-11(8-10)14-13(17)9-18-12/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,14,17).
What are the key properties of 6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 250.30 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115217508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).