1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C23H29N5O2 — CID 111680042

IUPAC1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(Cn2cccn2)c1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C23H29N5O2/c1-18(30-22-10-5-9-21(14-22)29-3)15-25-23(24-2)26-16-19-7-4-8-20(13-19)17-28-12-6-11-27-28/h4-14,18H,15-17H2,1-3H3,(H2,24,25,26)
InChIKeyZGHLOXIJQREIOM-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.07
Rot. Bonds9

About 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111680042) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111680042
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(Cn2cccn2)c1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C23H29N5O2/c1-18(30-22-10-5-9-21(14-22)29-3)15-25-23(24-2)26-16-19-7-4-8-20(13-19)17-28-12-6-11-27-28/h4-14,18H,15-17H2,1-3H3,(H2,24,25,26)
InChIKeyZGHLOXIJQREIOM-UHFFFAOYSA-N
XLogP3.07
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111679984
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111291607
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111250121
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679519
1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110955028
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788293
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111681174
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111679708
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111679974
N-ethyl-4-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111679706
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111680068
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111182229

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111680042) is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(Cn2cccn2)c1)NCC(C)Oc1cccc(OC)c1.
What is the InChIKey of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is ZGHLOXIJQREIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-18(30-22-10-5-9-21(14-22)29-3)15-25-23(24-2)26-16-19-7-4-8-20(13-19)17-28-12-6-11-27-28/h4-14,18H,15-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 407.52 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111680042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).