2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine

C18H37N3O2 — CID 111238739

IUPAC2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
SMILESCCCCOCCC/N=C(\NCC)NCCCOC1CCCC1
InChIInChI=1S/C18H37N3O2/c1-3-5-14-22-15-8-12-20-18(19-4-2)21-13-9-16-23-17-10-6-7-11-17/h17H,3-16H2,1-2H3,(H2,19,20,21)
InChIKeyNTAOFCIKCBECSH-UHFFFAOYSA-N
MW327.51 g/mol
LogP3.10
Rot. Bonds13

About 2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine

2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine (PubChem CID 111238739) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
PubChem CID111238739
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Name2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
SMILESCCCCOCCC/N=C(\NCC)NCCCOC1CCCC1
InChIInChI=1S/C18H37N3O2/c1-3-5-14-22-15-8-12-20-18(19-4-2)21-13-9-16-23-17-10-6-7-11-17/h17H,3-16H2,1-2H3,(H2,19,20,21)
InChIKeyNTAOFCIKCBECSH-UHFFFAOYSA-N
XLogP3.10
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 53.10
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-cyclohexyloxypropyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111397561
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111397135
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408958
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628716
2-(3-cyclohexyloxypropyl)-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111398063
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519118
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
1-(3-cyclopentyloxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180802
1-cyclopentyl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 110990933
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111398237
2-(3-cyclohexyloxypropyl)-1-ethyl-3-prop-2-ynylguanidine
CID 136923844
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-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine?
The IUPAC name of 2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine (CID 111238739) is 2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine.
What is the SMILES notation for 2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine?
The canonical SMILES for 2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine is CCCCOCCC/N=C(\NCC)NCCCOC1CCCC1.
What is the InChIKey of 2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine?
The InChIKey is NTAOFCIKCBECSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-3-5-14-22-15-8-12-20-18(19-4-2)21-13-9-16-23-17-10-6-7-11-17/h17H,3-16H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine?
2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine has a molecular weight of 327.51 g/mol, XLogP of 3.10, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111238739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).