6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one

C15H22N2O4 — CID 82028450

IUPAC6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
SMILESCCCC(N)c1ccc2c(c1)N(CC(O)CO)C(=O)CO2
InChIInChI=1S/C15H22N2O4/c1-2-3-12(16)10-4-5-14-13(6-10)17(7-11(19)8-18)15(20)9-21-14/h4-6,11-12,18-19H,2-3,7-9,16H2,1H3
InChIKeyWDBOKLHSTMWSSA-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.57
Rot. Bonds6

About 6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one

6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one (PubChem CID 82028450) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
PubChem CID82028450
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
SMILESCCCC(N)c1ccc2c(c1)N(CC(O)CO)C(=O)CO2
InChIInChI=1S/C15H22N2O4/c1-2-3-12(16)10-4-5-14-13(6-10)17(7-11(19)8-18)15(20)9-21-14/h4-6,11-12,18-19H,2-3,7-9,16H2,1H3
InChIKeyWDBOKLHSTMWSSA-UHFFFAOYSA-N
XLogP0.57
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 82028451
6-(2-aminoethyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 115122329
6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
CID 82025924
4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696030
6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82028418
6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one
CID 82028432
6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one
CID 82028356
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
CID 115120847
6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82028456
methyl 4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4-hydroxybutanoate
CID 82347035
ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 117416741

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one (CID 82028450) is 6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one is CCCC(N)c1ccc2c(c1)N(CC(O)CO)C(=O)CO2.
What is the InChIKey of 6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is WDBOKLHSTMWSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-3-12(16)10-4-5-14-13(6-10)17(7-11(19)8-18)15(20)9-21-14/h4-6,11-12,18-19H,2-3,7-9,16H2,1H3.
What are the key properties of 6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one?
6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 294.35 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82028450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).