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

C24H34N4O2 — CID 111398093

IUPAC1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C24H34N4O2/c1-25-24(27-15-8-16-29-22-11-3-2-4-12-22)28-18-20-9-7-13-23(17-20)30-19-21-10-5-6-14-26-21/h5-7,9-10,13-14,17,22H,2-4,8,11-12,15-16,18-19H2,1H3,(H2,25,27,28)
InChIKeyVRMDMISNPQYUAF-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.07
Rot. Bonds10

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

1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111398093) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111398093
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C24H34N4O2/c1-25-24(27-15-8-16-29-22-11-3-2-4-12-22)28-18-20-9-7-13-23(17-20)30-19-21-10-5-6-14-26-21/h5-7,9-10,13-14,17,22H,2-4,8,11-12,15-16,18-19H2,1H3,(H2,25,27,28)
InChIKeyVRMDMISNPQYUAF-UHFFFAOYSA-N
XLogP4.07
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111222251
1-(3-methoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973114
2-[3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111768398
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111371319
1-(5-cyclohexyloxypentyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762409
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111568569
1,2-dimethyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110893221
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111397763
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111131700
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111845073
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398307
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111398130

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111398093) is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is C/N=C(\NCCCOC1CCCCC1)NCc1cccc(OCc2ccccn2)c1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is VRMDMISNPQYUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-25-24(27-15-8-16-29-22-11-3-2-4-12-22)28-18-20-9-7-13-23(17-20)30-19-21-10-5-6-14-26-21/h5-7,9-10,13-14,17,22H,2-4,8,11-12,15-16,18-19H2,1H3,(H2,25,27,28).
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 410.56 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111398093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).