1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine

C17H28N4 — CID 111055095

IUPAC1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCC(C/N=C(\N)Nc1cc(C)cc(C)c1)N1CCCC1
InChIInChI=1S/C17H28N4/c1-4-16(21-7-5-6-8-21)12-19-17(18)20-15-10-13(2)9-14(3)11-15/h9-11,16H,4-8,12H2,1-3H3,(H3,18,19,20)
InChIKeyDUUDBFVMMGZOGX-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.90
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine

1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111055095) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111055095
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCC(C/N=C(\N)Nc1cc(C)cc(C)c1)N1CCCC1
InChIInChI=1S/C17H28N4/c1-4-16(21-7-5-6-8-21)12-19-17(18)20-15-10-13(2)9-14(3)11-15/h9-11,16H,4-8,12H2,1-3H3,(H3,18,19,20)
InChIKeyDUUDBFVMMGZOGX-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
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-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111055120
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055135
1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055123
1-(3,5-dimethylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070226
1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074656
2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111055118
2-[2-(azepan-1-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111056993
1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057172
1-(3,5-dimethylphenyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111028792
1-cyclohexyl-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055087
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744
1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042523

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine (CID 111055095) is 1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine is CCC(C/N=C(\N)Nc1cc(C)cc(C)c1)N1CCCC1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is DUUDBFVMMGZOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-4-16(21-7-5-6-8-21)12-19-17(18)20-15-10-13(2)9-14(3)11-15/h9-11,16H,4-8,12H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine?
1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111055095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).