6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one

C18H28N2O2 — CID 82028717

IUPAC6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCCC(N)c1ccc2c(c1)N(CCC)C(=O)C(C)(C)O2
InChIInChI=1S/C18H28N2O2/c1-5-7-8-14(19)13-9-10-16-15(12-13)20(11-6-2)17(21)18(3,4)22-16/h9-10,12,14H,5-8,11,19H2,1-4H3
InChIKeySVGQITBESHHUTM-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.79
Rot. Bonds6

About 6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one

6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one (PubChem CID 82028717) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
PubChem CID82028717
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCCC(N)c1ccc2c(c1)N(CCC)C(=O)C(C)(C)O2
InChIInChI=1S/C18H28N2O2/c1-5-7-8-14(19)13-9-10-16-15(12-13)20(11-6-2)17(21)18(3,4)22-16/h9-10,12,14H,5-8,11,19H2,1-4H3
InChIKeySVGQITBESHHUTM-UHFFFAOYSA-N
XLogP3.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-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

6-(1-aminopropyl)-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82025883
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10615590
6-(1-amino-2-methylpropyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 82028744
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171235309
6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
CID 82025924
6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82028506
4-[2-(dimethylamino)ethyl]-6-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82063544
4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82339741
N-butyl-2-(6-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 93211790
4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one
CID 59333179

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one (CID 82028717) is 6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one is CCCCC(N)c1ccc2c(c1)N(CCC)C(=O)C(C)(C)O2.
What is the InChIKey of 6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is SVGQITBESHHUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-7-8-14(19)13-9-10-16-15(12-13)20(11-6-2)17(21)18(3,4)22-16/h9-10,12,14H,5-8,11,19H2,1-4H3.
What are the key properties of 6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one?
6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 304.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82028717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).