1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine

C16H33N3O — CID 111943805

IUPAC1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(/NCCCOC1CCCC1)NCCCC(C)C
InChIInChI=1S/C16H33N3O/c1-14(2)8-6-11-18-16(17-3)19-12-7-13-20-15-9-4-5-10-15/h14-15H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyIWNBULGJRKIQBY-UHFFFAOYSA-N
MW283.46 g/mol
LogP2.94
Rot. Bonds9

About 1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine

1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine (PubChem CID 111943805) has the molecular formula C16H33N3O and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine.

Molecular Properties

Compound Name1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine
PubChem CID111943805
Molecular FormulaC16H33N3O
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Name1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(/NCCCOC1CCCC1)NCCCC(C)C
InChIInChI=1S/C16H33N3O/c1-14(2)8-6-11-18-16(17-3)19-12-7-13-20-15-9-4-5-10-15/h14-15H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyIWNBULGJRKIQBY-UHFFFAOYSA-N
XLogP2.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 52.94
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-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
1-(3-cyclopentyloxypropyl)-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692188
1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
CID 110944370
1-(3-cyclohexyloxypropyl)-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111397047
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111346015
1-(3-cyclopentyloxypropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946277
1-cyclohexyl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
CID 110957884
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111398101
1-(3-cyclopentyloxypropyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607727
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417031
1-(4-cycloheptyloxybutyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111768729

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine?
The IUPAC name of 1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine (CID 111943805) is 1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine.
What is the SMILES notation for 1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine?
The canonical SMILES for 1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine is C/N=C(/NCCCOC1CCCC1)NCCCC(C)C.
What is the InChIKey of 1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine?
The InChIKey is IWNBULGJRKIQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O/c1-14(2)8-6-11-18-16(17-3)19-12-7-13-20-15-9-4-5-10-15/h14-15H,4-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine?
1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine has a molecular weight of 283.46 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine is sourced from PubChem (CID 111943805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).