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

C26H27Cl2N7O2 — CID 131880619

IUPAC5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
SMILESCl.Cl.Nc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1
InChIInChI=1S/C26H25N7O2.2ClH/c27-20-14-18(25(34)32-21-5-1-16(2-6-21)23-28-9-10-29-23)13-19(15-20)26(35)33-22-7-3-17(4-8-22)24-30-11-12-31-24;;/h1-8,13-15H,9-12,27H2,(H,28,29)(H,30,31)(H,32,34)(H,33,35);2*1H
InChIKeyVJPMEQROBNVZCS-UHFFFAOYSA-N
MW540.46 g/mol
LogP3.32
Rot. Bonds6

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

5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 131880619) has the molecular formula C26H27Cl2N7O2 and a molecular weight of 540.46 g/mol. Its IUPAC name is 5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

Compound Name5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
PubChem CID131880619
Molecular FormulaC26H27Cl2N7O2
Molecular Weight540.46 g/mol
Exact Mass539.16
IUPAC Name5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
SMILESCl.Cl.Nc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1
InChIInChI=1S/C26H25N7O2.2ClH/c27-20-14-18(25(34)32-21-5-1-16(2-6-21)23-28-9-10-29-23)13-19(15-20)26(35)33-22-7-3-17(4-8-22)24-30-11-12-31-24;;/h1-8,13-15H,9-12,27H2,(H,28,29)(H,30,31)(H,32,34)(H,33,35);2*1H
InChIKeyVJPMEQROBNVZCS-UHFFFAOYSA-N
XLogP3.32
TPSA133.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]benzamide;hydrochloride
CID 44531278
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid
CID 76853602
1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid
CID 76853603
2-bromo-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;dihydrochloride
CID 131876062
2,5-dichloro-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;dihydrochloride
CID 131880616
2-acetamido-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride
CID 44530994
1-N,2-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,2-dicarboxamide
CID 3036997
2-N,6-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pyridine-2,6-dicarboxamide;dihydrochloride
CID 131876063
N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1-methylpyrazole-4-carboxamide
CID 110461808
1-[3-amino-5-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea
CID 168914194
3-[(4-carbamothioylphenyl)carbamoylamino]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide
CID 21139769
4-(4,5-dihydro-1H-imidazol-2-yl)aniline;dihydrochloride
CID 131857120

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride?
The IUPAC name of 5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride (CID 131880619) is 5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride.
What is the SMILES notation for 5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride?
The canonical SMILES for 5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride is Cl.Cl.Nc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1.
What is the InChIKey of 5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride?
The InChIKey is VJPMEQROBNVZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2.2ClH/c27-20-14-18(25(34)32-21-5-1-16(2-6-21)23-28-9-10-29-23)13-19(15-20)26(35)33-22-7-3-17(4-8-22)24-30-11-12-31-24;;/h1-8,13-15H,9-12,27H2,(H,28,29)(H,30,31)(H,32,34)(H,33,35);2*1H.
What are the key properties of 5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride?
5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 540.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 131880619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).