1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine

C20H34N4O — CID 111398241

IUPAC1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H34N4O/c1-21-20(22-14-7-15-25-19-8-5-4-6-9-19)23-16-17-10-12-18(13-11-17)24(2)3/h10-13,19H,4-9,14-16H2,1-3H3,(H2,21,22,23)
InChIKeyCQHQDVQDWIEYIY-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.16
Rot. Bonds8

About 1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine

1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine (PubChem CID 111398241) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
PubChem CID111398241
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H34N4O/c1-21-20(22-14-7-15-25-19-8-5-4-6-9-19)23-16-17-10-12-18(13-11-17)24(2)3/h10-13,19H,4-9,14-16H2,1-3H3,(H2,21,22,23)
InChIKeyCQHQDVQDWIEYIY-UHFFFAOYSA-N
XLogP3.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(5-cyclohexyloxypentyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763672
1-(3-cyclohexyloxypropyl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111797659
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394100
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111398180
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 75421275
1-(3-cyclopentyloxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111858022
1-(3-cyclopentyloxypropyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941394
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111396884
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111839915
N-butan-2-yl-4-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111397409
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111134639
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111151748

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine (CID 111398241) is 1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine is C/N=C(\NCCCOC1CCCCC1)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The InChIKey is CQHQDVQDWIEYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-21-20(22-14-7-15-25-19-8-5-4-6-9-19)23-16-17-10-12-18(13-11-17)24(2)3/h10-13,19H,4-9,14-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine?
1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine has a molecular weight of 346.52 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111398241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).