[1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate

C36H35N3O7 — CID 58289422

IUPAC[1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate
SMILESCCOC(=O)ON=C(C)c1ccc(N(c2ccc(C(=O)c3cccc(C)c3)cc2)c2ccc(/C(C)=N/OC(=O)OCC)cc2)cc1
InChIInChI=1S/C36H35N3O7/c1-6-43-35(41)45-37-25(4)27-11-17-31(18-12-27)39(32-19-13-28(14-20-32)26(5)38-46-36(42)44-7-2)33-21-15-29(16-22-33)34(40)30-10-8-9-24(3)23-30/h8-23H,6-7H2,1-5H3/b37-25+,38-26?
InChIKeyWSXJPSUJOBHAFA-BFEJEFTASA-N
MW621.69 g/mol
LogP8.49
Rot. Bonds11

About [1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate

[1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate (PubChem CID 58289422) has the molecular formula C36H35N3O7 and a molecular weight of 621.69 g/mol. Its IUPAC name is [1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate.

Molecular Properties

Compound Name[1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate
PubChem CID58289422
Molecular FormulaC36H35N3O7
Molecular Weight621.69 g/mol
Exact Mass621.25
IUPAC Name[1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate
SMILESCCOC(=O)ON=C(C)c1ccc(N(c2ccc(C(=O)c3cccc(C)c3)cc2)c2ccc(/C(C)=N/OC(=O)OCC)cc2)cc1
InChIInChI=1S/C36H35N3O7/c1-6-43-35(41)45-37-25(4)27-11-17-31(18-12-27)39(32-19-13-28(14-20-32)26(5)38-46-36(42)44-7-2)33-21-15-29(16-22-33)34(40)30-10-8-9-24(3)23-30/h8-23H,6-7H2,1-5H3/b37-25+,38-26?
InChIKeyWSXJPSUJOBHAFA-BFEJEFTASA-N
XLogP8.49
TPSA116.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate 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

bis(3-methylphenyl)methanone
CID 17848
[1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 76742398
(4-hydroxyphenyl)-(3-methylphenyl)methanone
CID 22132621
[3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone
CID 58084709
(3-methylphenyl)-[4-[(4-methylphenyl)methyl]phenyl]methanone
CID 54157138
ethyl [(E)-1-phenylpropylideneamino] carbonate
CID 134874580
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289415
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
(3-methylphenyl)-(4-methylsulfonylphenyl)methanone
CID 21262973
(4-dichlorophosphorylphenyl)-(3-methylphenyl)methanone
CID 141016021
ethane;2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyethanamine
CID 144576154
(3-methylphenyl)-naphthalen-2-ylmethanone
CID 15552635

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate?
The IUPAC name of [1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate (CID 58289422) is [1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate.
What is the SMILES notation for [1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate?
The canonical SMILES for [1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate is CCOC(=O)ON=C(C)c1ccc(N(c2ccc(C(=O)c3cccc(C)c3)cc2)c2ccc(/C(C)=N/OC(=O)OCC)cc2)cc1.
What is the InChIKey of [1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate?
The InChIKey is WSXJPSUJOBHAFA-BFEJEFTASA-N. The full InChI is InChI=1S/C36H35N3O7/c1-6-43-35(41)45-37-25(4)27-11-17-31(18-12-27)39(32-19-13-28(14-20-32)26(5)38-46-36(42)44-7-2)33-21-15-29(16-22-33)34(40)30-10-8-9-24(3)23-30/h8-23H,6-7H2,1-5H3/b37-25+,38-26?.
What are the key properties of [1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate?
[1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate has a molecular weight of 621.69 g/mol, XLogP of 8.49, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate is sourced from PubChem (CID 58289422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).