2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine

C20H33N3O — CID 111808468

IUPAC2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCCCOC2CCCCC2)cc1C
InChIInChI=1S/C20H33N3O/c1-16-11-12-18(15-17(16)2)23-20(21)22-13-7-4-8-14-24-19-9-5-3-6-10-19/h11-12,15,19H,3-10,13-14H2,1-2H3,(H3,21,22,23)
InChIKeyNKPYGMKHOLBZMV-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.55
Rot. Bonds8

About 2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine

2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine (PubChem CID 111808468) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is 2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine
PubChem CID111808468
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCCCOC2CCCCC2)cc1C
InChIInChI=1S/C20H33N3O/c1-16-11-12-18(15-17(16)2)23-20(21)22-13-7-4-8-14-24-19-9-5-3-6-10-19/h11-12,15,19H,3-10,13-14H2,1-2H3,(H3,21,22,23)
InChIKeyNKPYGMKHOLBZMV-UHFFFAOYSA-N
XLogP4.55
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.55
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

2-(5-cyclohexyloxypentyl)-1-(3-methoxyphenyl)guanidine
CID 111808524
2-(5-cyclohexyloxypentyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111808490
2-(3-cyclopentyloxypropyl)-1-(3,5-dimethylphenyl)guanidine
CID 111089975
2-(2-cycloheptyloxyethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111812561
2-(3-cyclohexyloxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111035501
2-(3-cyclopentyloxypropyl)-1-(3-ethylphenyl)guanidine
CID 111090001
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111035522
2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111090032
2-(2-cycloheptyloxyethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111812567
2-(3-cyclohexyloxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111035488
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine (CID 111808468) is 2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine is Cc1ccc(N/C(N)=N/CCCCCOC2CCCCC2)cc1C.
What is the InChIKey of 2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine?
The InChIKey is NKPYGMKHOLBZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O/c1-16-11-12-18(15-17(16)2)23-20(21)22-13-7-4-8-14-24-19-9-5-3-6-10-19/h11-12,15,19H,3-10,13-14H2,1-2H3,(H3,21,22,23).
What are the key properties of 2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine?
2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine has a molecular weight of 331.50 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 111808468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).