4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one

C18H20N2O2 — CID 82022144

IUPAC4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one
SMILESNCCCCN1C(=O)C(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C18H20N2O2/c19-12-6-7-13-20-15-10-4-5-11-16(15)22-17(18(20)21)14-8-2-1-3-9-14/h1-5,8-11,17H,6-7,12-13,19H2
InChIKeyDCIAKAYTADJCFS-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.89
Rot. Bonds5

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

4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one (PubChem CID 82022144) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one
PubChem CID82022144
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one
SMILESNCCCCN1C(=O)C(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C18H20N2O2/c19-12-6-7-13-20-15-10-4-5-11-16(15)22-17(18(20)21)14-8-2-1-3-9-14/h1-5,8-11,17H,6-7,12-13,19H2
InChIKeyDCIAKAYTADJCFS-UHFFFAOYSA-N
XLogP2.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(4-aminobutyl)-2-phenyl-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

4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one
CID 10740121
3-(2-aminoethyl)-5-phenyl-1,3-oxazolidine-2,4-dione
CID 45156473
3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738905
4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one
CID 82162476
3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738904
6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one
CID 82022162
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
5-amino-4-ethyl-2-phenyl-1,4-benzoxazin-3-one
CID 82346261
3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 10669933
6-amino-4-ethyl-2-phenyl-1,4-benzoxazin-3-one
CID 82022163
3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile
CID 10551331
3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide
CID 18675052

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one (CID 82022144) is 4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one is NCCCCN1C(=O)C(c2ccccc2)Oc2ccccc21.
What is the InChIKey of 4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one?
The InChIKey is DCIAKAYTADJCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c19-12-6-7-13-20-15-10-4-5-11-16(15)22-17(18(20)21)14-8-2-1-3-9-14/h1-5,8-11,17H,6-7,12-13,19H2.
What are the key properties of 4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one?
4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one has a molecular weight of 296.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82022144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).