7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one

C18H18N2O3 — CID 54400137

IUPAC7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one
SMILESNc1ccc2c(=O)oc(OCCCCc3ccccc3)nc2c1
InChIInChI=1S/C18H18N2O3/c19-14-9-10-15-16(12-14)20-18(23-17(15)21)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11,19H2
InChIKeyVMVFSEXYBLOJFH-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.17
Rot. Bonds6

About 7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one

7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one (PubChem CID 54400137) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one
PubChem CID54400137
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one
SMILESNc1ccc2c(=O)oc(OCCCCc3ccccc3)nc2c1
InChIInChI=1S/C18H18N2O3/c19-14-9-10-15-16(12-14)20-18(23-17(15)21)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11,19H2
InChIKeyVMVFSEXYBLOJFH-UHFFFAOYSA-N
XLogP3.17
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-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

7-amino-2-(2-phenylbutoxy)-3,1-benzoxazin-4-one
CID 70414987
2-hexadecoxy-3,1-benzoxazin-4-one
CID 21360827
2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one
CID 22992152
6-methyl-2-phenylmethoxy-3,1-benzoxazin-4-one
CID 10445679
5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one
CID 142259314
acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one
CID 142259313
3-fluoro-4-(3-phenylpropoxy)aniline
CID 26190137
3,5-dichloro-6-(3-phenylpropoxy)pyridin-2-amine
CID 102760880
4-(4-phenylbutoxymethyl)aniline
CID 114332885
6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one
CID 90780968
3-phenylpropyl 5-amino-2-chlorobenzoate
CID 61322590
3-amino-2-(4-phenylbutoxy)benzamide
CID 107873607

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one?
The IUPAC name of 7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one (CID 54400137) is 7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one.
What is the SMILES notation for 7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one?
The canonical SMILES for 7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one is Nc1ccc2c(=O)oc(OCCCCc3ccccc3)nc2c1.
What is the InChIKey of 7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one?
The InChIKey is VMVFSEXYBLOJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c19-14-9-10-15-16(12-14)20-18(23-17(15)21)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11,19H2.
What are the key properties of 7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one?
7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one has a molecular weight of 310.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(4-phenylbutoxy)-3,1-benzoxazin-4-one is sourced from PubChem (CID 54400137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).