N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide

C29H30Cl2N4O4 — CID 57489027

IUPACN-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C29H30Cl2N4O4/c1-33(28(36)17-35-25-14-23(30)24(31)15-27(25)39-18-29(35)37)26(16-34-9-11-38-12-10-34)20-7-5-19(6-8-20)21-3-2-4-22(32)13-21/h2-8,13-15,26H,9-12,16-18,32H2,1H3
InChIKeyPTALJSBNXDJOHK-UHFFFAOYSA-N
MW569.49 g/mol
LogP4.50
Rot. Bonds7

About N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide

N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide (PubChem CID 57489027) has the molecular formula C29H30Cl2N4O4 and a molecular weight of 569.49 g/mol. Its IUPAC name is N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
PubChem CID57489027
Molecular FormulaC29H30Cl2N4O4
Molecular Weight569.49 g/mol
Exact Mass568.16
IUPAC NameN-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C29H30Cl2N4O4/c1-33(28(36)17-35-25-14-23(30)24(31)15-27(25)39-18-29(35)37)26(16-34-9-11-38-12-10-34)20-7-5-19(6-8-20)21-3-2-4-22(32)13-21/h2-8,13-15,26H,9-12,16-18,32H2,1H3
InChIKeyPTALJSBNXDJOHK-UHFFFAOYSA-N
XLogP4.50
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide 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 N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?
The IUPAC name of N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide (CID 57489027) is N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide.
What is the SMILES notation for N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?
The canonical SMILES for N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide is CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2cccc(N)c2)cc1.
What is the InChIKey of N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?
The InChIKey is PTALJSBNXDJOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O4/c1-33(28(36)17-35-25-14-23(30)24(31)15-27(25)39-18-29(35)37)26(16-34-9-11-38-12-10-34)20-7-5-19(6-8-20)21-3-2-4-22(32)13-21/h2-8,13-15,26H,9-12,16-18,32H2,1H3.
What are the key properties of N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?
N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide has a molecular weight of 569.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide is sourced from PubChem (CID 57489027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).