1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide

C44H44N8O4 — CID 158849064

IUPAC1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide
SMILESCNc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC)cc3)cc2)cc1.CNc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(NC)c3)c2)c1
InChIInChI=1S/2C22H22N4O2/c1-23-17-8-4-10-19(13-17)25-21(27)15-6-3-7-16(12-15)22(28)26-20-11-5-9-18(14-20)24-2;1-23-17-7-11-19(12-8-17)25-21(27)15-3-5-16(6-4-15)22(28)26-20-13-9-18(24-2)10-14-20/h2*3-14,23-24H,1-2H3,(H,25,27)(H,26,28)
InChIKeyIZFDCLBEXGTNKW-UHFFFAOYSA-N
MW748.89 g/mol
LogP8.55
Rot. Bonds12

About 1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide

1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide (PubChem CID 158849064) has the molecular formula C44H44N8O4 and a molecular weight of 748.89 g/mol. Its IUPAC name is 1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide
PubChem CID158849064
Molecular FormulaC44H44N8O4
Molecular Weight748.89 g/mol
Exact Mass748.35
IUPAC Name1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide
SMILESCNc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC)cc3)cc2)cc1.CNc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(NC)c3)c2)c1
InChIInChI=1S/2C22H22N4O2/c1-23-17-8-4-10-19(13-17)25-21(27)15-6-3-7-16(12-15)22(28)26-20-11-5-9-18(14-20)24-2;1-23-17-7-11-19(12-8-17)25-21(27)15-3-5-16(6-4-15)22(28)26-20-13-9-18(24-2)10-14-20/h2*3-14,23-24H,1-2H3,(H,25,27)(H,26,28)
InChIKeyIZFDCLBEXGTNKW-UHFFFAOYSA-N
XLogP8.55
TPSA164.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.89
LogP ≤ 58.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-fluorophenyl)-4-(methylamino)benzamide
CID 62166900
4-(methylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 62185090
N-(3-cyanophenyl)-4-(methylamino)benzamide
CID 62166375
4-hydroxy-N-[4-(methylamino)phenyl]benzamide
CID 91493666
N-(4-chlorophenyl)-4-(methylamino)benzamide
CID 62166017
N-(3-acetamidophenyl)-3-[(4-fluorobenzoyl)amino]benzamide
CID 39889179
3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane
CID 158182059
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
3-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide
CID 121331562
1-N-methyl-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 58018070
4-acetamido-N-(3-hydroxyphenyl)benzamide
CID 110463964
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 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) is 1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide is CNc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC)cc3)cc2)cc1.CNc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(NC)c3)c2)c1.
What is the InChIKey of 1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is IZFDCLBEXGTNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22N4O2/c1-23-17-8-4-10-19(13-17)25-21(27)15-6-3-7-16(12-15)22(28)26-20-11-5-9-18(14-20)24-2;1-23-17-7-11-19(12-8-17)25-21(27)15-3-5-16(6-4-15)22(28)26-20-13-9-18(24-2)10-14-20/h2*3-14,23-24H,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide?
1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 748.89 g/mol, XLogP of 8.55, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[3-(methylamino)phenyl]benzene-1,3-dicarboxamide;1-N,4-N-bis[4-(methylamino)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 158849064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).