N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride

C25H37Cl2N3O — CID 69444574

IUPACN-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2NC(=O)C2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C25H35N3O.2ClH/c1-16(2)14-22-21(15-26)23(19-12-10-17(3)11-13-19)24(18(4)27-22)28-25(29)20-8-6-5-7-9-20;;/h10-13,16,20H,5-9,14-15,26H2,1-4H3,(H,28,29);2*1H
InChIKeyTXKPFUPNNBYSCW-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.39
Rot. Bonds6

About N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride

N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride (PubChem CID 69444574) has the molecular formula C25H37Cl2N3O and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride
PubChem CID69444574
Molecular FormulaC25H37Cl2N3O
Molecular Weight466.50 g/mol
Exact Mass465.23
IUPAC NameN-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2NC(=O)C2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C25H35N3O.2ClH/c1-16(2)14-22-21(15-26)23(19-12-10-17(3)11-13-19)24(18(4)27-22)28-25(29)20-8-6-5-7-9-20;;/h10-13,16,20H,5-9,14-15,26H2,1-4H3,(H,28,29);2*1H
InChIKeyTXKPFUPNNBYSCW-UHFFFAOYSA-N
XLogP6.39
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride?
The IUPAC name of N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride (CID 69444574) is N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride.
What is the SMILES notation for N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride?
The canonical SMILES for N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2NC(=O)C2CCCCC2)cc1.Cl.Cl.
What is the InChIKey of N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride?
The InChIKey is TXKPFUPNNBYSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O.2ClH/c1-16(2)14-22-21(15-26)23(19-12-10-17(3)11-13-19)24(18(4)27-22)28-25(29)20-8-6-5-7-9-20;;/h10-13,16,20H,5-9,14-15,26H2,1-4H3,(H,28,29);2*1H.
What are the key properties of N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride?
N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride has a molecular weight of 466.50 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide;dihydrochloride is sourced from PubChem (CID 69444574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).