1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride

C32H35ClN8O4 — CID 54606215

About 1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride

1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride (PubChem CID 54606215) has the molecular formula C32H35ClN8O4 and a molecular weight of 631.14 g/mol. Its IUPAC name is 1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride
• PubChem CID: 54606215
• Molecular Formula: C32H35ClN8O4
• Molecular Weight: 631.14 g/mol
• Exact Mass: 630.25
• IUPAC Name: 1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride
• SMILES: CN(C)C(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)N(C)C)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1.Cl
• InChI: InChI=1S/C32H34N8O4.ClH/c1-39(2)31(43)23-13-21(27-33-9-10-34-27)15-25(17-23)37-29(41)19-5-7-20(8-6-19)30(42)38-26-16-22(28-35-11-12-36-28)14-24(18-26)32(44)40(3)4;/h5-8,13-18H,9-12H2,1-4H3,(H,33,34)(H,35,36)(H,37,41)(H,38,42);1H
• InChIKey: KALLXBCSDUBQQV-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 147.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.14
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride?

The IUPAC name of 1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride (CID 54606215) is 1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride.

What is the SMILES notation for 1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride?

The canonical SMILES for 1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride is CN(C)C(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)N(C)C)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1.Cl.

What is the InChIKey of 1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride?

The InChIKey is KALLXBCSDUBQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O4.ClH/c1-39(2)31(43)23-13-21(27-33-9-10-34-27)15-25(17-23)37-29(41)19-5-7-20(8-6-19)30(42)38-26-16-22(28-35-11-12-36-28)14-24(18-26)32(44)40(3)4;/h5-8,13-18H,9-12H2,1-4H3,(H,33,34)(H,35,36)(H,37,41)(H,38,42);1H.

What are the key properties of 1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride?

1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride has a molecular weight of 631.14 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride is sourced from PubChem (CID 54606215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).