2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine

C18H23N3O — CID 111054261

IUPAC2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C18H23N3O/c1-2-12-20-18(19)21-13-15-8-10-16(11-9-15)14-22-17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3,(H3,19,20,21)
InChIKeyQAEZLELAUFBXAJ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.08
Rot. Bonds7

About 2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine

2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine (PubChem CID 111054261) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine
PubChem CID111054261
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C18H23N3O/c1-2-12-20-18(19)21-13-15-8-10-16(11-9-15)14-22-17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3,(H3,19,20,21)
InChIKeyQAEZLELAUFBXAJ-UHFFFAOYSA-N
XLogP3.08
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054268
1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054263
2-[[4-(phenoxymethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111054276
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111032693
2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111061286
1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110926802
2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912184
1-butyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111053813
1-(1-methoxypropan-2-yl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054295
1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047621
1-butyl-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111061031
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111052997

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine?
The IUPAC name of 2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine (CID 111054261) is 2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine.
What is the SMILES notation for 2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine?
The canonical SMILES for 2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine is CCCN/C(N)=N/Cc1ccc(COc2ccccc2)cc1.
What is the InChIKey of 2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine?
The InChIKey is QAEZLELAUFBXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-2-12-20-18(19)21-13-15-8-10-16(11-9-15)14-22-17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3,(H3,19,20,21).
What are the key properties of 2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine?
2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine has a molecular weight of 297.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine is sourced from PubChem (CID 111054261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).