2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C21H30N4O — CID 111943565

IUPAC2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCC(C)C)NCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C21H30N4O/c1-17(2)7-6-14-24-21(22-3)25-15-18-9-11-20(12-10-18)26-16-19-8-4-5-13-23-19/h4-5,8-13,17H,6-7,14-16H2,1-3H3,(H2,22,24,25)
InChIKeyLHOYJMZTCYMJQZ-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.76
Rot. Bonds9

About 2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111943565) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111943565
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCC(C)C)NCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C21H30N4O/c1-17(2)7-6-14-24-21(22-3)25-15-18-9-11-20(12-10-18)26-16-19-8-4-5-13-23-19/h4-5,8-13,17H,6-7,14-16H2,1-3H3,(H2,22,24,25)
InChIKeyLHOYJMZTCYMJQZ-UHFFFAOYSA-N
XLogP3.76
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxypropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110973099
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
2-methyl-1-propyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111227954
1-(3-butoxypropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111240420
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111395599
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111251174
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109409779
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111893857
1-(3-methoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973114
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762450
1-(3-ethoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111222251
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111592448

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111943565) is 2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is C/N=C(\NCCCC(C)C)NCc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is LHOYJMZTCYMJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-17(2)7-6-14-24-21(22-3)25-15-18-9-11-20(12-10-18)26-16-19-8-4-5-13-23-19/h4-5,8-13,17H,6-7,14-16H2,1-3H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 354.50 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111943565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).