2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine

C12H23N3 — CID 99714111

IUPAC2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine
SMILESCCCC/N=C(\NCC)NC1CC=CC1
InChIInChI=1S/C12H23N3/c1-3-5-10-14-12(13-4-2)15-11-8-6-7-9-11/h6-7,11H,3-5,8-10H2,1-2H3,(H2,13,14,15)
InChIKeyBVYCPPZLGPIEAH-UHFFFAOYSA-N
MW209.34 g/mol
LogP2.06
Rot. Bonds5

About 2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine

2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine (PubChem CID 99714111) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine.

Molecular Properties

Compound Name2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine
PubChem CID99714111
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine
SMILESCCCC/N=C(\NCC)NC1CC=CC1
InChIInChI=1S/C12H23N3/c1-3-5-10-14-12(13-4-2)15-11-8-6-7-9-11/h6-7,11H,3-5,8-10H2,1-2H3,(H2,13,14,15)
InChIKeyBVYCPPZLGPIEAH-UHFFFAOYSA-N
XLogP2.06
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine
CID 146490883
1-Cyclopent-3-en-1-yl-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109768549
1-Cyclopent-3-en-1-yl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109768772
1-Cyclopent-3-en-1-yl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109768773
1-Cyclopent-3-en-1-yl-3-ethyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109769704
1-Cyclopent-3-en-1-yl-3-ethyl-2-(5,5,5-trifluoropentyl)guanidine
CID 109769705
1-Cyclopent-3-en-1-yl-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109770242
1-Cyclopent-3-en-1-yl-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109770243
1-Cyclopent-3-en-1-yl-2-(2,2-difluoroethyl)-3-ethylguanidine
CID 109770265
1-Cyclopent-3-en-1-yl-3-(2,2-difluoroethyl)-2-methylguanidine
CID 109770909
1-Cyclopent-3-en-1-yl-3-ethyl-2-(3-fluoropropyl)guanidine
CID 109771081
1-Cyclopent-3-en-1-yl-2-methyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109772390

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine?
The IUPAC name of 2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine (CID 99714111) is 2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine.
What is the SMILES notation for 2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine?
The canonical SMILES for 2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine is CCCC/N=C(\NCC)NC1CC=CC1.
What is the InChIKey of 2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine?
The InChIKey is BVYCPPZLGPIEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-3-5-10-14-12(13-4-2)15-11-8-6-7-9-11/h6-7,11H,3-5,8-10H2,1-2H3,(H2,13,14,15).
What are the key properties of 2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine?
2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine has a molecular weight of 209.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-cyclopent-3-en-1-yl-3-ethylguanidine is sourced from PubChem (CID 99714111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).