1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine

C17H28N4O — CID 111056904

IUPAC1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CCCN2CCCC(C)C2)c1
InChIInChI=1S/C17H28N4O/c1-14-6-4-10-21(13-14)11-5-9-19-17(18)20-15-7-3-8-16(12-15)22-2/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3,(H3,18,19,20)
InChIKeyHFJWWTHXHKRWNR-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.54
Rot. Bonds6

About 1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine

1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111056904) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111056904
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CCCN2CCCC(C)C2)c1
InChIInChI=1S/C17H28N4O/c1-14-6-4-10-21(13-14)11-5-9-19-17(18)20-15-7-3-8-16(12-15)22-2/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3,(H3,18,19,20)
InChIKeyHFJWWTHXHKRWNR-UHFFFAOYSA-N
XLogP2.54
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741
1-(3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023497
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100738954
1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111056937
1-(3-methoxyphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111023053
2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111060264
2-(5-cyclohexyloxypentyl)-1-(3-methoxyphenyl)guanidine
CID 111808524
1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062285
2-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111056886
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056835
N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752271

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine (CID 111056904) is 1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine is COc1cccc(N/C(N)=N/CCCN2CCCC(C)C2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is HFJWWTHXHKRWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-14-6-4-10-21(13-14)11-5-9-19-17(18)20-15-7-3-8-16(12-15)22-2/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 304.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111056904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).