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

C26H27ClN8O2 — CID 44531712

IUPAC1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C26H26N8O2.ClH/c35-23(31-19-5-9-21(10-6-19)33-25-27-13-14-28-25)17-1-2-18(4-3-17)24(36)32-20-7-11-22(12-8-20)34-26-29-15-16-30-26;/h1-12H,13-16H2,(H,31,35)(H,32,36)(H2,27,28,33)(H2,29,30,34);1H
InChIKeyIJOSETYOWUSQTH-UHFFFAOYSA-N
MW519.01 g/mol
LogP3.36
Rot. Bonds6

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

1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride (PubChem CID 44531712) has the molecular formula C26H27ClN8O2 and a molecular weight of 519.01 g/mol. Its IUPAC name is 1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride
PubChem CID44531712
Molecular FormulaC26H27ClN8O2
Molecular Weight519.01 g/mol
Exact Mass518.19
IUPAC Name1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C26H26N8O2.ClH/c35-23(31-19-5-9-21(10-6-19)33-25-27-13-14-28-25)17-1-2-18(4-3-17)24(36)32-20-7-11-22(12-8-20)34-26-29-15-16-30-26;/h1-12H,13-16H2,(H,31,35)(H,32,36)(H2,27,28,33)(H2,29,30,34);1H
InChIKeyIJOSETYOWUSQTH-UHFFFAOYSA-N
XLogP3.36
TPSA131.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.01
LogP ≤ 53.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride?
The IUPAC name of 1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride (CID 44531712) is 1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride.
What is the SMILES notation for 1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride?
The canonical SMILES for 1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride is Cl.O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(NC3=NCCN3)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride?
The InChIKey is IJOSETYOWUSQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2.ClH/c35-23(31-19-5-9-21(10-6-19)33-25-27-13-14-28-25)17-1-2-18(4-3-17)24(36)32-20-7-11-22(12-8-20)34-26-29-15-16-30-26;/h1-12H,13-16H2,(H,31,35)(H,32,36)(H2,27,28,33)(H2,29,30,34);1H.
What are the key properties of 1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride?
1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride has a molecular weight of 519.01 g/mol, XLogP of 3.36, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride is sourced from PubChem (CID 44531712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).