2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine

C16H33N3OS — CID 111628716

IUPAC2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CCCOC1CCCC1)NCCCCSC
InChIInChI=1S/C16H33N3OS/c1-3-17-16(18-11-6-7-14-21-2)19-12-8-13-20-15-9-4-5-10-15/h15H,3-14H2,1-2H3,(H2,17,18,19)
InChIKeyZWSCMOORBZOFGE-UHFFFAOYSA-N
MW315.53 g/mol
LogP3.03
Rot. Bonds11

About 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine

2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111628716) has the molecular formula C16H33N3OS and a molecular weight of 315.53 g/mol. Its IUPAC name is 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111628716
Molecular FormulaC16H33N3OS
Molecular Weight315.53 g/mol
Exact Mass315.23
IUPAC Name2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CCCOC1CCCC1)NCCCCSC
InChIInChI=1S/C16H33N3OS/c1-3-17-16(18-11-6-7-14-21-2)19-12-8-13-20-15-9-4-5-10-15/h15H,3-14H2,1-2H3,(H2,17,18,19)
InChIKeyZWSCMOORBZOFGE-UHFFFAOYSA-N
XLogP3.03
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.53
LogP ≤ 53.03
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

2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 111238739
2-(3-cyclohexyloxypropyl)-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111398063
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111397307
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111397135
1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111626252
2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628545
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111397561
1-cyclopentyl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 110990933
2-(3-cyclohexyloxypropyl)-1-ethyl-3-prop-2-ynylguanidine
CID 136923844
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408958
tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884306
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111397330

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine (CID 111628716) is 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine is CCN/C(=N\CCCOC1CCCC1)NCCCCSC.
What is the InChIKey of 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is ZWSCMOORBZOFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3OS/c1-3-17-16(18-11-6-7-14-21-2)19-12-8-13-20-15-9-4-5-10-15/h15H,3-14H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 315.53 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111628716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).