2-(3-butoxypropyl)-1-cyclopentylguanidine

C13H27N3O — CID 113229344

IUPAC2-(3-butoxypropyl)-1-cyclopentylguanidine
SMILESCCCCOCCC/N=C(\N)NC1CCCC1
InChIInChI=1S/C13H27N3O/c1-2-3-10-17-11-6-9-15-13(14)16-12-7-4-5-8-12/h12H,2-11H2,1H3,(H3,14,15,16)
InChIKeyAOSQGQZYFYMXND-UHFFFAOYSA-N
MW241.38 g/mol
LogP2.04
Rot. Bonds8

About 2-(3-butoxypropyl)-1-cyclopentylguanidine

2-(3-butoxypropyl)-1-cyclopentylguanidine (PubChem CID 113229344) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-1-cyclopentylguanidine.

Molecular Properties

Compound Name2-(3-butoxypropyl)-1-cyclopentylguanidine
PubChem CID113229344
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name2-(3-butoxypropyl)-1-cyclopentylguanidine
SMILESCCCCOCCC/N=C(\N)NC1CCCC1
InChIInChI=1S/C13H27N3O/c1-2-3-10-17-11-6-9-15-13(14)16-12-7-4-5-8-12/h12H,2-11H2,1H3,(H3,14,15,16)
InChIKeyAOSQGQZYFYMXND-UHFFFAOYSA-N
XLogP2.04
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopentyl-2-(3-ethoxypropyl)guanidine
CID 62364488
1-cyclohexyl-2-octylguanidine
CID 113337391
1-cyclohexyl-2-(2-ethoxyethyl)guanidine
CID 62363423
1-cyclopentyl-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 62367717
1-amino-2-(3-butoxypropyl)guanidine
CID 104864981
1-cyclohexyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111099386
2-(3-cyclohexyloxypropyl)-1-cyclopropylguanidine
CID 110914060
1-cyclohexyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088217
1-cyclohexyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099385
2-(3-butoxypropyl)-1-butylguanidine
CID 111025789
1,2-bis(3-butoxypropyl)guanidine
CID 23104027
1-cyclohexyl-2-ethylguanidine
CID 18727697

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropyl)-1-cyclopentylguanidine?
The IUPAC name of 2-(3-butoxypropyl)-1-cyclopentylguanidine (CID 113229344) is 2-(3-butoxypropyl)-1-cyclopentylguanidine.
What is the SMILES notation for 2-(3-butoxypropyl)-1-cyclopentylguanidine?
The canonical SMILES for 2-(3-butoxypropyl)-1-cyclopentylguanidine is CCCCOCCC/N=C(\N)NC1CCCC1.
What is the InChIKey of 2-(3-butoxypropyl)-1-cyclopentylguanidine?
The InChIKey is AOSQGQZYFYMXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-2-3-10-17-11-6-9-15-13(14)16-12-7-4-5-8-12/h12H,2-11H2,1H3,(H3,14,15,16).
What are the key properties of 2-(3-butoxypropyl)-1-cyclopentylguanidine?
2-(3-butoxypropyl)-1-cyclopentylguanidine has a molecular weight of 241.38 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropyl)-1-cyclopentylguanidine is sourced from PubChem (CID 113229344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).