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

C26H28Cl2N8O2 — CID 131880352

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

1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 131880352) has the molecular formula C26H28Cl2N8O2 and a molecular weight of 555.47 g/mol. Its IUPAC name is 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
• PubChem CID: 131880352
• Molecular Formula: C26H28Cl2N8O2
• Molecular Weight: 555.47 g/mol
• Exact Mass: 554.17
• IUPAC Name: 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
• SMILES: Cl.Cl.O=C(Nc1ccc(NC2=NCCN2)cc1)c1cccc(C(=O)Nc2ccc(NC3=NCCN3)cc2)c1
• InChI: InChI=1S/C26H26N8O2.2ClH/c35-23(31-19-4-8-21(9-5-19)33-25-27-12-13-28-25)17-2-1-3-18(16-17)24(36)32-20-6-10-22(11-7-20)34-26-29-14-15-30-26;;/h1-11,16H,12-15H2,(H,31,35)(H,32,36)(H2,27,28,33)(H2,29,30,34);2*1H
• InChIKey: PPFCAEXOXMPHQC-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 131.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.47
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride (CID 131880352) is 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride.

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

The canonical SMILES for 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride is Cl.Cl.O=C(Nc1ccc(NC2=NCCN2)cc1)c1cccc(C(=O)Nc2ccc(NC3=NCCN3)cc2)c1.

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

The InChIKey is PPFCAEXOXMPHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2.2ClH/c35-23(31-19-4-8-21(9-5-19)33-25-27-12-13-28-25)17-2-1-3-18(16-17)24(36)32-20-6-10-22(11-7-20)34-26-29-14-15-30-26;;/h1-11,16H,12-15H2,(H,31,35)(H,32,36)(H2,27,28,33)(H2,29,30,34);2*1H.

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

1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 555.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 131880352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).