1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride

C24H25ClN6O2 — CID 44531019

IUPAC1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride
SMILESC/N=C(\N)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(N)=N/C)cc3)cc2)cc1.Cl
InChIInChI=1S/C24H24N6O2.ClH/c1-27-21(25)15-7-11-19(12-8-15)29-23(31)17-3-5-18(6-4-17)24(32)30-20-13-9-16(10-14-20)22(26)28-2;/h3-14H,1-2H3,(H2,25,27)(H2,26,28)(H,29,31)(H,30,32);1H
InChIKeyPUPBXRRWSHTMDU-UHFFFAOYSA-N
MW464.96 g/mol
LogP3.28
Rot. Bonds6

About 1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride

1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride (PubChem CID 44531019) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride
PubChem CID44531019
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride
SMILESC/N=C(\N)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(N)=N/C)cc3)cc2)cc1.Cl
InChIInChI=1S/C24H24N6O2.ClH/c1-27-21(25)15-7-11-19(12-8-15)29-23(31)17-3-5-18(6-4-17)24(32)30-20-13-9-16(10-14-20)22(26)28-2;/h3-14H,1-2H3,(H2,25,27)(H2,26,28)(H,29,31)(H,30,32);1H
InChIKeyPUPBXRRWSHTMDU-UHFFFAOYSA-N
XLogP3.28
TPSA134.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride?
The IUPAC name of 1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride (CID 44531019) is 1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride.
What is the SMILES notation for 1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride?
The canonical SMILES for 1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride is C/N=C(\N)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(N)=N/C)cc3)cc2)cc1.Cl.
What is the InChIKey of 1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride?
The InChIKey is PUPBXRRWSHTMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.ClH/c1-27-21(25)15-7-11-19(12-8-15)29-23(31)17-3-5-18(6-4-17)24(32)30-20-13-9-16(10-14-20)22(26)28-2;/h3-14H,1-2H3,(H2,25,27)(H2,26,28)(H,29,31)(H,30,32);1H.
What are the key properties of 1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride?
1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride has a molecular weight of 464.96 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide;hydrochloride is sourced from PubChem (CID 44531019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).