3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane

C45H40Cl2N4O6 — CID 158182059

IUPAC3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane
SMILESC.CNc1ccc(C(=O)c2ccc(NC(=O)c3cccc(C(C)=O)c3)cc2)cc1.Nc1ccc(C(=O)c2ccc(N)cc2)cc1.O=C(Cl)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C23H20N2O3.C13H12N2O.C8H4Cl2O2.CH4/c1-15(26)18-4-3-5-19(14-18)23(28)25-21-12-8-17(9-13-21)22(27)16-6-10-20(24-2)11-7-16;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;9-7(11)5-2-1-3-6(4-5)8(10)12;/h3-14,24H,1-2H3,(H,25,28);1-8H,14-15H2;1-4H;1H4
InChIKeyFYSDUSOVPYGFFH-UHFFFAOYSA-N
MW803.74 g/mol
LogP9.58
Rot. Bonds10

About 3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane

3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane (PubChem CID 158182059) has the molecular formula C45H40Cl2N4O6 and a molecular weight of 803.74 g/mol. Its IUPAC name is 3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane.

Molecular Properties

Compound Name3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane
PubChem CID158182059
Molecular FormulaC45H40Cl2N4O6
Molecular Weight803.74 g/mol
Exact Mass802.23
IUPAC Name3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane
SMILESC.CNc1ccc(C(=O)c2ccc(NC(=O)c3cccc(C(C)=O)c3)cc2)cc1.Nc1ccc(C(=O)c2ccc(N)cc2)cc1.O=C(Cl)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C23H20N2O3.C13H12N2O.C8H4Cl2O2.CH4/c1-15(26)18-4-3-5-19(14-18)23(28)25-21-12-8-17(9-13-21)22(27)16-6-10-20(24-2)11-7-16;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;9-7(11)5-2-1-3-6(4-5)8(10)12;/h3-14,24H,1-2H3,(H,25,28);1-8H,14-15H2;1-4H;1H4
InChIKeyFYSDUSOVPYGFFH-UHFFFAOYSA-N
XLogP9.58
TPSA178.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.74
LogP ≤ 59.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide
CID 158849064
3-N-(4-aminophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 158719298
3-[(3-methylphenyl)carbamoyl]benzoyl chloride
CID 101097986
3-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide
CID 121331562
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
N-[4-(4-acetylanilino)phenyl]-3-chlorobenzamide
CID 112988228
4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride
CID 158960511
1-[3-(4-aminoanilino)phenyl]ethanone
CID 82287829
3-(4-carbonochloridoylbenzoyl)benzoyl chloride
CID 54548654
3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide
CID 166779939
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane?
The IUPAC name of 3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane (CID 158182059) is 3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane.
What is the SMILES notation for 3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane?
The canonical SMILES for 3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane is C.CNc1ccc(C(=O)c2ccc(NC(=O)c3cccc(C(C)=O)c3)cc2)cc1.Nc1ccc(C(=O)c2ccc(N)cc2)cc1.O=C(Cl)c1cccc(C(=O)Cl)c1.
What is the InChIKey of 3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane?
The InChIKey is FYSDUSOVPYGFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3.C13H12N2O.C8H4Cl2O2.CH4/c1-15(26)18-4-3-5-19(14-18)23(28)25-21-12-8-17(9-13-21)22(27)16-6-10-20(24-2)11-7-16;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;9-7(11)5-2-1-3-6(4-5)8(10)12;/h3-14,24H,1-2H3,(H,25,28);1-8H,14-15H2;1-4H;1H4.
What are the key properties of 3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane?
3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane has a molecular weight of 803.74 g/mol, XLogP of 9.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane is sourced from PubChem (CID 158182059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).