1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine

C17H28N4 — CID 111042523

IUPAC1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(C(C)C)N2CCCC2)cc1
InChIInChI=1S/C17H28N4/c1-13(2)16(21-10-4-5-11-21)12-19-17(18)20-15-8-6-14(3)7-9-15/h6-9,13,16H,4-5,10-12H2,1-3H3,(H3,18,19,20)
InChIKeySIIIFPHCWMNLDD-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.84
Rot. Bonds5

About 1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine

1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111042523) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111042523
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(C(C)C)N2CCCC2)cc1
InChIInChI=1S/C17H28N4/c1-13(2)16(21-10-4-5-11-21)12-19-17(18)20-15-8-6-14(3)7-9-15/h6-9,13,16H,4-5,10-12H2,1-3H3,(H3,18,19,20)
InChIKeySIIIFPHCWMNLDD-UHFFFAOYSA-N
XLogP2.84
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.84
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

2-(3-methyl-2-morpholin-4-ylbutyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 75532885
1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042515
1-(4-methylphenyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111029850
1-(4-methylphenyl)-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111086030
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111042416
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111042380
2-(2,2-difluoroethyl)-1-(4-methylphenyl)guanidine
CID 111757688
1-butan-2-yl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 110927047
2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111042316
2-[2-[cyclopropyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111099075
1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111085938
1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055095

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine (CID 111042523) is 1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine is Cc1ccc(N/C(N)=N/CC(C(C)C)N2CCCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is SIIIFPHCWMNLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-13(2)16(21-10-4-5-11-21)12-19-17(18)20-15-8-6-14(3)7-9-15/h6-9,13,16H,4-5,10-12H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111042523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).