2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine

C15H32N4S — CID 111629054

IUPAC2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCC1CCN(C)CC1
InChIInChI=1S/C15H32N4S/c1-16-15(17-9-4-5-13-20-3)18-10-6-14-7-11-19(2)12-8-14/h14H,4-13H2,1-3H3,(H2,16,17,18)
InChIKeyYVBBNQQAPJMFJU-UHFFFAOYSA-N
MW300.52 g/mol
LogP2.03
Rot. Bonds8

About 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine

2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111629054) has the molecular formula C15H32N4S and a molecular weight of 300.52 g/mol. Its IUPAC name is 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111629054
Molecular FormulaC15H32N4S
Molecular Weight300.52 g/mol
Exact Mass300.23
IUPAC Name2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCC1CCN(C)CC1
InChIInChI=1S/C15H32N4S/c1-16-15(17-9-4-5-13-20-3)18-10-6-14-7-11-19(2)12-8-14/h14H,4-13H2,1-3H3,(H2,16,17,18)
InChIKeyYVBBNQQAPJMFJU-UHFFFAOYSA-N
XLogP2.03
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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-cyclopentylpropyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626175
1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 110917693
1-(2-cyclopropylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111604908
1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626099
tert-butyl N-[3-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886361
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370807
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628280
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628987
tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111629314
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine
CID 111418107
2-methyl-1-(2-methylcyclopropyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111961641

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111629054) is 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCCC1CCN(C)CC1.
What is the InChIKey of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is YVBBNQQAPJMFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4S/c1-16-15(17-9-4-5-13-20-3)18-10-6-14-7-11-19(2)12-8-14/h14H,4-13H2,1-3H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine?
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 300.52 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111629054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).