1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine

C15H31N3OS — CID 111967571

IUPAC1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCOC(CCN/C(=N/C)NCCSC)C1CCCC1
InChIInChI=1S/C15H31N3OS/c1-4-19-14(13-7-5-6-8-13)9-10-17-15(16-2)18-11-12-20-3/h13-14H,4-12H2,1-3H3,(H2,16,17,18)
InChIKeyZKYKRGJTHQQRPK-UHFFFAOYSA-N
MW301.50 g/mol
LogP2.50
Rot. Bonds9

About 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111967571) has the molecular formula C15H31N3OS and a molecular weight of 301.50 g/mol. Its IUPAC name is 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111967571
Molecular FormulaC15H31N3OS
Molecular Weight301.50 g/mol
Exact Mass301.22
IUPAC Name1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCOC(CCN/C(=N/C)NCCSC)C1CCCC1
InChIInChI=1S/C15H31N3OS/c1-4-19-14(13-7-5-6-8-13)9-10-17-15(16-2)18-11-12-20-3/h13-14H,4-12H2,1-3H3,(H2,16,17,18)
InChIKeyZKYKRGJTHQQRPK-UHFFFAOYSA-N
XLogP2.50
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 52.50
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-cyclopentyl-3-ethoxypropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 111966637
1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111967884
1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404775
1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111967286
1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111967963
1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111967730
1-cyclohexyl-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110958480
(2S)-2-amino-N-(3-cyclopentyl-3-ethoxypropyl)propanamide
CID 119343507
1-(3-cyclopentyl-3-ethoxypropyl)-2-propylguanidine
CID 111601024
2-amino-N-(3-cyclopentyl-3-ethoxypropyl)acetamide;hydrochloride
CID 119343510
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111346015
1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109446404

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111967571) is 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine is CCOC(CCN/C(=N/C)NCCSC)C1CCCC1.
What is the InChIKey of 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is ZKYKRGJTHQQRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3OS/c1-4-19-14(13-7-5-6-8-13)9-10-17-15(16-2)18-11-12-20-3/h13-14H,4-12H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 301.50 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111967571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).