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

C20H26N4O2 — CID 111137531

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCC1CCCO1
InChIInChI=1S/C20H26N4O2/c1-21-20(24-14-19-6-4-12-25-19)23-13-16-7-9-18(10-8-16)26-15-17-5-2-3-11-22-17/h2-3,5,7-11,19H,4,6,12-15H2,1H3,(H2,21,23,24)
InChIKeyKGCISAXRQSGNKD-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.50
Rot. Bonds7

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

2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111137531) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111137531
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCC1CCCO1
InChIInChI=1S/C20H26N4O2/c1-21-20(24-14-19-6-4-12-25-19)23-13-16-7-9-18(10-8-16)26-15-17-5-2-3-11-22-17/h2-3,5,7-11,19H,4,6,12-15H2,1H3,(H2,21,23,24)
InChIKeyKGCISAXRQSGNKD-UHFFFAOYSA-N
XLogP2.50
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111137530
1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 95766827
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137367
2-methyl-1-propyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111227954
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111321201
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111592448
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111893857
1-(3-methoxypropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110973099
1-(3-butoxypropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111240420
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792243

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111137531) is 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCC1CCCO1.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is KGCISAXRQSGNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-21-20(24-14-19-6-4-12-25-19)23-13-16-7-9-18(10-8-16)26-15-17-5-2-3-11-22-17/h2-3,5,7-11,19H,4,6,12-15H2,1H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 354.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111137531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).