6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one

C19H21ClN2O2 — CID 11739446

IUPAC6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one
SMILESCCC1(CC)OC(=O)N(C)c2ccc(Nc3cccc(Cl)c3)cc21
InChIInChI=1S/C19H21ClN2O2/c1-4-19(5-2)16-12-15(21-14-8-6-7-13(20)11-14)9-10-17(16)22(3)18(23)24-19/h6-12,21H,4-5H2,1-3H3
InChIKeyRYPDLXBZMMQJEZ-UHFFFAOYSA-N
MW344.84 g/mol
LogP5.69
Rot. Bonds4

About 6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one

6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one (PubChem CID 11739446) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one
PubChem CID11739446
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one
SMILESCCC1(CC)OC(=O)N(C)c2ccc(Nc3cccc(Cl)c3)cc21
InChIInChI=1S/C19H21ClN2O2/c1-4-19(5-2)16-12-15(21-14-8-6-7-13(20)11-14)9-10-17(16)22(3)18(23)24-19/h6-12,21H,4-5H2,1-3H3
InChIKeyRYPDLXBZMMQJEZ-UHFFFAOYSA-N
XLogP5.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.84
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one?
The IUPAC name of 6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one (CID 11739446) is 6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one?
The canonical SMILES for 6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one is CCC1(CC)OC(=O)N(C)c2ccc(Nc3cccc(Cl)c3)cc21.
What is the InChIKey of 6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one?
The InChIKey is RYPDLXBZMMQJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-4-19(5-2)16-12-15(21-14-8-6-7-13(20)11-14)9-10-17(16)22(3)18(23)24-19/h6-12,21H,4-5H2,1-3H3.
What are the key properties of 6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one?
6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one has a molecular weight of 344.84 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one is sourced from PubChem (CID 11739446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).