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

C21H31Cl2N3O — CID 90664942

IUPAC2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride
SMILESCNC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C21H29N3O.2ClH/c1-13(2)10-19-18(12-22)21(16-8-6-14(3)7-9-16)17(15(4)24-19)11-20(25)23-5;;/h6-9,13H,10-12,22H2,1-5H3,(H,23,25);2*1H
InChIKeyLWBQJAYWNMCRCP-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.15
Rot. Bonds6

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

2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride (PubChem CID 90664942) has the molecular formula C21H31Cl2N3O and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride
PubChem CID90664942
Molecular FormulaC21H31Cl2N3O
Molecular Weight412.41 g/mol
Exact Mass411.18
IUPAC Name2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride
SMILESCNC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C21H29N3O.2ClH/c1-13(2)10-19-18(12-22)21(16-8-6-14(3)7-9-16)17(15(4)24-19)11-20(25)23-5;;/h6-9,13H,10-12,22H2,1-5H3,(H,23,25);2*1H
InChIKeyLWBQJAYWNMCRCP-UHFFFAOYSA-N
XLogP4.15
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride?
The IUPAC name of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride (CID 90664942) is 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride.
What is the SMILES notation for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride?
The canonical SMILES for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride is CNC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl.
What is the InChIKey of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride?
The InChIKey is LWBQJAYWNMCRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.2ClH/c1-13(2)10-19-18(12-22)21(16-8-6-14(3)7-9-16)17(15(4)24-19)11-20(25)23-5;;/h6-9,13H,10-12,22H2,1-5H3,(H,23,25);2*1H.
What are the key properties of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride?
2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride has a molecular weight of 412.41 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-methylacetamide;dihydrochloride is sourced from PubChem (CID 90664942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).