3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

C20H15ClN2O4 — CID 20917448

IUPAC3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESO=C1COc2cc(-c3c(NCCc4ccc(Cl)cc4)c(=O)c3=O)ccc2N1
InChIInChI=1S/C20H15ClN2O4/c21-13-4-1-11(2-5-13)7-8-22-18-17(19(25)20(18)26)12-3-6-14-15(9-12)27-10-16(24)23-14/h1-6,9,22H,7-8,10H2,(H,23,24)
InChIKeyVMBDSNGZUXPMAA-UHFFFAOYSA-N
MW382.80 g/mol
LogP2.59
Rot. Bonds5

About 3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione (PubChem CID 20917448) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
PubChem CID20917448
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESO=C1COc2cc(-c3c(NCCc4ccc(Cl)cc4)c(=O)c3=O)ccc2N1
InChIInChI=1S/C20H15ClN2O4/c21-13-4-1-11(2-5-13)7-8-22-18-17(19(25)20(18)26)12-3-6-14-15(9-12)27-10-16(24)23-14/h1-6,9,22H,7-8,10H2,(H,23,24)
InChIKeyVMBDSNGZUXPMAA-UHFFFAOYSA-N
XLogP2.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione 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

3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917516
3-(2,5-dimethylanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 46277853
N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548331
3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917459
3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917467
3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
CID 20917476
3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917441
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731
7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one
CID 116994736
7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 3087782
6-[(3,5-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione (CID 20917448) is 3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione is O=C1COc2cc(-c3c(NCCc4ccc(Cl)cc4)c(=O)c3=O)ccc2N1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is VMBDSNGZUXPMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c21-13-4-1-11(2-5-13)7-8-22-18-17(19(25)20(18)26)12-3-6-14-15(9-12)27-10-16(24)23-14/h1-6,9,22H,7-8,10H2,(H,23,24).
What are the key properties of 3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 382.80 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20917448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).