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

C16H23NO2 — CID 82025495

IUPAC1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
SMILESCCC1CN(CC(C)C)c2cc(C(C)=O)ccc2O1
InChIInChI=1S/C16H23NO2/c1-5-14-10-17(9-11(2)3)15-8-13(12(4)18)6-7-16(15)19-14/h6-8,11,14H,5,9-10H2,1-4H3
InChIKeyOVPKMQRIRKLSRC-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.52
Rot. Bonds4

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

1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone (PubChem CID 82025495) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
PubChem CID82025495
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
SMILESCCC1CN(CC(C)C)c2cc(C(C)=O)ccc2O1
InChIInChI=1S/C16H23NO2/c1-5-14-10-17(9-11(2)3)15-8-13(12(4)18)6-7-16(15)19-14/h6-8,11,14H,5,9-10H2,1-4H3
InChIKeyOVPKMQRIRKLSRC-UHFFFAOYSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82025517
2-amino-1-(2,4-diethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340408
2-amino-1-(2-ethyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340460
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-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340384
[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
CID 18356979
4-amino-1-(2-ethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)butan-1-one
CID 82340399
ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 82025463
2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 82025514
2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82340103
(2,4-diethyl-2,3-dihydro-1,4-benzoxazin-6-yl)-pyrrolidin-2-ylmethanol
CID 82340404
2-amino-1-(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340219

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
The IUPAC name of 1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone (CID 82025495) is 1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone.
What is the SMILES notation for 1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
The canonical SMILES for 1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone is CCC1CN(CC(C)C)c2cc(C(C)=O)ccc2O1.
What is the InChIKey of 1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
The InChIKey is OVPKMQRIRKLSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-14-10-17(9-11(2)3)15-8-13(12(4)18)6-7-16(15)19-14/h6-8,11,14H,5,9-10H2,1-4H3.
What are the key properties of 1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone has a molecular weight of 261.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone is sourced from PubChem (CID 82025495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).