4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride

C26H33Cl2N5O2 — CID 174512400

IUPAC4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)c1ccc(C(N)=O)cc1.Cl.Cl
InChIInChI=1S/C26H31N5O2.2ClH/c1-15(2)12-22-21(14-28)23(18-6-4-17(13-27)5-7-18)24(16(3)30-22)31-26(33)20-10-8-19(9-11-20)25(29)32;;/h4-11,15H,12-14,27-28H2,1-3H3,(H2,29,32)(H,31,33);2*1H
InChIKeyLHLYPRHVRIBCSA-UHFFFAOYSA-N
MW518.49 g/mol
LogP4.37
Rot. Bonds8

About 4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride

4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride (PubChem CID 174512400) has the molecular formula C26H33Cl2N5O2 and a molecular weight of 518.49 g/mol. Its IUPAC name is 4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride.

Molecular Properties

Compound Name4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride
PubChem CID174512400
Molecular FormulaC26H33Cl2N5O2
Molecular Weight518.49 g/mol
Exact Mass517.20
IUPAC Name4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)c1ccc(C(N)=O)cc1.Cl.Cl
InChIInChI=1S/C26H31N5O2.2ClH/c1-15(2)12-22-21(14-28)23(18-6-4-17(13-27)5-7-18)24(16(3)30-22)31-26(33)20-10-8-19(9-11-20)25(29)32;;/h4-11,15H,12-14,27-28H2,1-3H3,(H2,29,32)(H,31,33);2*1H
InChIKeyLHLYPRHVRIBCSA-UHFFFAOYSA-N
XLogP4.37
TPSA137.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride?
The IUPAC name of 4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride (CID 174512400) is 4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride.
What is the SMILES notation for 4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride?
The canonical SMILES for 4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride is Cc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)c1ccc(C(N)=O)cc1.Cl.Cl.
What is the InChIKey of 4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride?
The InChIKey is LHLYPRHVRIBCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2.2ClH/c1-15(2)12-22-21(14-28)23(18-6-4-17(13-27)5-7-18)24(16(3)30-22)31-26(33)20-10-8-19(9-11-20)25(29)32;;/h4-11,15H,12-14,27-28H2,1-3H3,(H2,29,32)(H,31,33);2*1H.
What are the key properties of 4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride?
4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride has a molecular weight of 518.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride is sourced from PubChem (CID 174512400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).