2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine

C15H32N4S — CID 111628632

IUPAC2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC(C)CN1CCCC1
InChIInChI=1S/C15H32N4S/c1-14(13-19-9-5-6-10-19)12-18-15(16-2)17-8-4-7-11-20-3/h14H,4-13H2,1-3H3,(H2,16,17,18)
InChIKeyVGEHQUFQVYKRGL-UHFFFAOYSA-N
MW300.52 g/mol
LogP2.03
Rot. Bonds9

About 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine

2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111628632) has the molecular formula C15H32N4S and a molecular weight of 300.52 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111628632
Molecular FormulaC15H32N4S
Molecular Weight300.52 g/mol
Exact Mass300.23
IUPAC Name2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC(C)CN1CCCC1
InChIInChI=1S/C15H32N4S/c1-14(13-19-9-5-6-10-19)12-18-15(16-2)17-8-4-7-11-20-3/h14H,4-13H2,1-3H3,(H2,16,17,18)
InChIKeyVGEHQUFQVYKRGL-UHFFFAOYSA-N
XLogP2.03
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 52.03
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-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111325290
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111248420
2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111002633
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401004
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111886055
2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111343695
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111784975
2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111002632
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125471
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161790
2-methyl-1-(3-methylsulfanylpropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111787582
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111391300

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine (CID 111628632) is 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCC(C)CN1CCCC1.
What is the InChIKey of 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is VGEHQUFQVYKRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4S/c1-14(13-19-9-5-6-10-19)12-18-15(16-2)17-8-4-7-11-20-3/h14H,4-13H2,1-3H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine?
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 300.52 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111628632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).