1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine

C20H26FN3O2 — CID 111232993

IUPAC1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H26FN3O2/c1-4-11-26-18-10-7-16(12-19(18)25-3)14-24-20(22-2)23-13-15-5-8-17(21)9-6-15/h5-10,12H,4,11,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyKGVLSPQLBVRZKY-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.49
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine

1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111232993) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
PubChem CID111232993
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H26FN3O2/c1-4-11-26-18-10-7-16(12-19(18)25-3)14-24-20(22-2)23-13-15-5-8-17(21)9-6-15/h5-10,12H,4,11,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyKGVLSPQLBVRZKY-UHFFFAOYSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.49
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-[(3-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111876615
1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110952136
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472791
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939285
1-(furan-2-ylmethyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110933741
1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111944307
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898021
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111259711
1-(2-methoxy-3,3-dimethylbutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111710162
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 111567549
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875984
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413906

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine (CID 111232993) is 1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine is CCCOc1ccc(CN/C(=N/C)NCc2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is KGVLSPQLBVRZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-4-11-26-18-10-7-16(12-19(18)25-3)14-24-20(22-2)23-13-15-5-8-17(21)9-6-15/h5-10,12H,4,11,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 359.45 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111232993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).