1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine

C14H29N3O — CID 110944370

IUPAC1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCCOC1CCCC1
InChIInChI=1S/C14H29N3O/c1-4-12(2)17-14(15-3)16-10-7-11-18-13-8-5-6-9-13/h12-13H,4-11H2,1-3H3,(H2,15,16,17)
InChIKeyJFMHCGVWVFSJOE-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.30
Rot. Bonds7

About 1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine

1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine (PubChem CID 110944370) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
PubChem CID110944370
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCCOC1CCCC1
InChIInChI=1S/C14H29N3O/c1-4-12(2)17-14(15-3)16-10-7-11-18-13-8-5-6-9-13/h12-13H,4-11H2,1-3H3,(H2,15,16,17)
InChIKeyJFMHCGVWVFSJOE-UHFFFAOYSA-N
XLogP2.30
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.30
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-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine
CID 111943805
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine
CID 110944688
N-butan-2-yl-4-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111397409
1-butan-2-yl-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
CID 110944229
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111346015
1-(3-cyclopentyloxypropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946277
1-(3-cyclopentyloxypropyl)-2-methyl-3-(1-phenylethyl)guanidine
CID 110948758
1-(3-cyclopentyloxypropyl)-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692188
1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide
CID 110944371
1-cyclohexyl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
CID 110957884

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine (CID 110944370) is 1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine is CCC(C)N/C(=N\C)NCCCOC1CCCC1.
What is the InChIKey of 1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine?
The InChIKey is JFMHCGVWVFSJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-4-12(2)17-14(15-3)16-10-7-11-18-13-8-5-6-9-13/h12-13H,4-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine?
1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine has a molecular weight of 255.41 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine is sourced from PubChem (CID 110944370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).