2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine

C18H33N5 — CID 111203378

IUPAC2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NC(C)CCC(C)C
InChIInChI=1S/C18H33N5/c1-7-19-18(22-15(4)11-10-14(2)3)21-13-16-9-8-12-20-17(16)23(5)6/h8-9,12,14-15H,7,10-11,13H2,1-6H3,(H2,19,21,22)
InChIKeyCMKCABPNZUVPPS-UHFFFAOYSA-N
MW319.50 g/mol
LogP3.03
Rot. Bonds8

About 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine (PubChem CID 111203378) has the molecular formula C18H33N5 and a molecular weight of 319.50 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
PubChem CID111203378
Molecular FormulaC18H33N5
Molecular Weight319.50 g/mol
Exact Mass319.27
IUPAC Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NC(C)CCC(C)C
InChIInChI=1S/C18H33N5/c1-7-19-18(22-15(4)11-10-14(2)3)21-13-16-9-8-12-20-17(16)23(5)6/h8-9,12,14-15H,7,10-11,13H2,1-6H3,(H2,19,21,22)
InChIKeyCMKCABPNZUVPPS-UHFFFAOYSA-N
XLogP3.03
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948137
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204299
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715637
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621923
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676886
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111606211
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203938
1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111194748
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410504
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255720
1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111194747
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493539

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine?
The IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine (CID 111203378) is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine.
What is the SMILES notation for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine?
The canonical SMILES for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine is CCN/C(=N\Cc1cccnc1N(C)C)NC(C)CCC(C)C.
What is the InChIKey of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine?
The InChIKey is CMKCABPNZUVPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5/c1-7-19-18(22-15(4)11-10-14(2)3)21-13-16-9-8-12-20-17(16)23(5)6/h8-9,12,14-15H,7,10-11,13H2,1-6H3,(H2,19,21,22).
What are the key properties of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine?
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine has a molecular weight of 319.50 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine is sourced from PubChem (CID 111203378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).