1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone

C15H21NO3 — CID 82025517

IUPAC1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
SMILESCCC1CN(CCCO)c2cc(C(C)=O)ccc2O1
InChIInChI=1S/C15H21NO3/c1-3-13-10-16(7-4-8-17)14-9-12(11(2)18)5-6-15(14)19-13/h5-6,9,13,17H,3-4,7-8,10H2,1-2H3
InChIKeyWSWBVGYTTMUVAK-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.25
Rot. Bonds5

About 1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone

1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone (PubChem CID 82025517) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
PubChem CID82025517
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
SMILESCCC1CN(CCCO)c2cc(C(C)=O)ccc2O1
InChIInChI=1S/C15H21NO3/c1-3-13-10-16(7-4-8-17)14-9-12(11(2)18)5-6-15(14)19-13/h5-6,9,13,17H,3-4,7-8,10H2,1-2H3
InChIKeyWSWBVGYTTMUVAK-UHFFFAOYSA-N
XLogP2.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82025495
2-amino-1-(2,4-diethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340408
3-amino-1-(2-ethyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340461
2-amino-1-(2-ethyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340460
N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 82096950
ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 82025463
2-ethyl-4-pentyl-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025271
2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 82025514
4-amino-1-(2-ethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)butan-1-one
CID 82340399
4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 82339186
2-amino-1-(2-ethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340384
6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one
CID 11507201

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
The IUPAC name of 1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone (CID 82025517) is 1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone.
What is the SMILES notation for 1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
The canonical SMILES for 1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone is CCC1CN(CCCO)c2cc(C(C)=O)ccc2O1.
What is the InChIKey of 1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
The InChIKey is WSWBVGYTTMUVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-13-10-16(7-4-8-17)14-9-12(11(2)18)5-6-15(14)19-13/h5-6,9,13,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone has a molecular weight of 263.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone is sourced from PubChem (CID 82025517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).