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

C28H28ClN7O3 — CID 44530994

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

2-acetamido-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride (PubChem CID 44530994) has the molecular formula C28H28ClN7O3 and a molecular weight of 546.03 g/mol. Its IUPAC name is 2-acetamido-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-acetamido-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride
• PubChem CID: 44530994
• Molecular Formula: C28H28ClN7O3
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.19
• IUPAC Name: 2-acetamido-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride
• SMILES: CC(=O)Nc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)ccc1C(=O)Nc1ccc(C2=NCCN2)cc1.Cl
• InChI: InChI=1S/C28H27N7O3.ClH/c1-17(36)33-24-16-20(27(37)34-21-7-2-18(3-8-21)25-29-12-13-30-25)6-11-23(24)28(38)35-22-9-4-19(5-10-22)26-31-14-15-32-26;/h2-11,16H,12-15H2,1H3,(H,29,30)(H,31,32)(H,33,36)(H,34,37)(H,35,38);1H
• InChIKey: JOTGQAHLWSPQFK-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 136.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-acetamido-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride (CID 44530994) is 2-acetamido-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride.

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

The canonical SMILES for 2-acetamido-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride is CC(=O)Nc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)ccc1C(=O)Nc1ccc(C2=NCCN2)cc1.Cl.

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

The InChIKey is JOTGQAHLWSPQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3.ClH/c1-17(36)33-24-16-20(27(37)34-21-7-2-18(3-8-21)25-29-12-13-30-25)6-11-23(24)28(38)35-22-9-4-19(5-10-22)26-31-14-15-32-26;/h2-11,16H,12-15H2,1H3,(H,29,30)(H,31,32)(H,33,36)(H,34,37)(H,35,38);1H.

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

2-acetamido-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride has a molecular weight of 546.03 g/mol, XLogP of 3.27, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride is sourced from PubChem (CID 44530994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).