1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine

C18H30N4 — CID 111042515

IUPAC1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(C(C)C)N2CCCC2)cc1C
InChIInChI=1S/C18H30N4/c1-13(2)17(22-9-5-6-10-22)12-20-18(19)21-16-8-7-14(3)15(4)11-16/h7-8,11,13,17H,5-6,9-10,12H2,1-4H3,(H3,19,20,21)
InChIKeyWXKGGRRRPQBLHX-UHFFFAOYSA-N
MW302.47 g/mol
LogP3.15
Rot. Bonds5

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

1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111042515) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111042515
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(C(C)C)N2CCCC2)cc1C
InChIInChI=1S/C18H30N4/c1-13(2)17(22-9-5-6-10-22)12-20-18(19)21-16-8-7-14(3)15(4)11-16/h7-8,11,13,17H,5-6,9-10,12H2,1-4H3,(H3,19,20,21)
InChIKeyWXKGGRRRPQBLHX-UHFFFAOYSA-N
XLogP3.15
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 53.15
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-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042523
1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074659
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
2-(3-methyl-2-morpholin-4-ylbutyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 75532885
1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
CID 111800614
1-(3,4-dimethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058301
2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111042316
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111822828
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111054728
1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035312
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111042416
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine (CID 111042515) is 1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine is Cc1ccc(N/C(N)=N/CC(C(C)C)N2CCCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is WXKGGRRRPQBLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-13(2)17(22-9-5-6-10-22)12-20-18(19)21-16-8-7-14(3)15(4)11-16/h7-8,11,13,17H,5-6,9-10,12H2,1-4H3,(H3,19,20,21).
What are the key properties of 1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 302.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111042515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).