4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one

C17H24N2O3 — CID 82340802

IUPAC4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one
SMILESCCC(=O)N1CC(C)(C)Oc2ccc(C(=O)CCCN)cc21
InChIInChI=1S/C17H24N2O3/c1-4-16(21)19-11-17(2,3)22-15-8-7-12(10-13(15)19)14(20)6-5-9-18/h7-8,10H,4-6,9,11,18H2,1-3H3
InChIKeySTRVHLHWZTUZMD-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.52
Rot. Bonds5

About 4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one

4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one (PubChem CID 82340802) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one
PubChem CID82340802
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one
SMILESCCC(=O)N1CC(C)(C)Oc2ccc(C(=O)CCCN)cc21
InChIInChI=1S/C17H24N2O3/c1-4-16(21)19-11-17(2,3)22-15-8-7-12(10-13(15)19)14(20)6-5-9-18/h7-8,10H,4-6,9,11,18H2,1-3H3
InChIKeySTRVHLHWZTUZMD-UHFFFAOYSA-N
XLogP2.52
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one 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-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340649
1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340291
2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
CID 95966717
1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340644
2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone
CID 82340320
1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340647
4-amino-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82341110
4-amino-1-(2-ethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)butan-1-one
CID 82340399
1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one
CID 82340631
3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
CID 117312423
4-amino-1-(1-butanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82340972
4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one
CID 166389612

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one?
The IUPAC name of 4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one (CID 82340802) is 4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one.
What is the SMILES notation for 4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one?
The canonical SMILES for 4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one is CCC(=O)N1CC(C)(C)Oc2ccc(C(=O)CCCN)cc21.
What is the InChIKey of 4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one?
The InChIKey is STRVHLHWZTUZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-4-16(21)19-11-17(2,3)22-15-8-7-12(10-13(15)19)14(20)6-5-9-18/h7-8,10H,4-6,9,11,18H2,1-3H3.
What are the key properties of 4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one?
4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one has a molecular weight of 304.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one is sourced from PubChem (CID 82340802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).