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

C22H23ClN4O — CID 111131700

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C22H23ClN4O/c1-24-22(26-14-17-8-10-19(23)11-9-17)27-15-18-5-4-7-21(13-18)28-16-20-6-2-3-12-25-20/h2-13H,14-16H2,1H3,(H2,24,26,27)
InChIKeyMGSKDLMOIJELFV-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.18
Rot. Bonds7

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

1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111131700) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111131700
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C22H23ClN4O/c1-24-22(26-14-17-8-10-19(23)11-9-17)27-15-18-5-4-7-21(13-18)28-16-20-6-2-3-12-25-20/h2-13H,14-16H2,1H3,(H2,24,26,27)
InChIKeyMGSKDLMOIJELFV-UHFFFAOYSA-N
XLogP4.18
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.18
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

1,2-dimethyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110893221
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111251174
1-tert-butyl-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110964128
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111845073
1-(3-methoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973114
1-(3-ethoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111222251
1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131759
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111603543
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968880
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111679708
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111678461

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111131700) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(Cl)cc1)NCc1cccc(OCc2ccccn2)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is MGSKDLMOIJELFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-24-22(26-14-17-8-10-19(23)11-9-17)27-15-18-5-4-7-21(13-18)28-16-20-6-2-3-12-25-20/h2-13H,14-16H2,1H3,(H2,24,26,27).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 394.91 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111131700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).