1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine

C20H33N3O2 — CID 111568899

IUPAC1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1cccc(OC2CCCCC2)c1
InChIInChI=1S/C20H33N3O2/c1-3-24-14-8-13-22-20(21-2)23-16-17-9-7-12-19(15-17)25-18-10-5-4-6-11-18/h7,9,12,15,18H,3-6,8,10-11,13-14,16H2,1-2H3,(H2,21,22,23)
InChIKeyVODAVCVIQSMXSJ-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.49
Rot. Bonds9

About 1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine

1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine (PubChem CID 111568899) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
PubChem CID111568899
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1cccc(OC2CCCCC2)c1
InChIInChI=1S/C20H33N3O2/c1-3-24-14-8-13-22-20(21-2)23-16-17-9-7-12-19(15-17)25-18-10-5-4-6-11-18/h7,9,12,15,18H,3-6,8,10-11,13-14,16H2,1-2H3,(H2,21,22,23)
InChIKeyVODAVCVIQSMXSJ-UHFFFAOYSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111222977
1-[(4-cyclohexyloxyphenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895904
1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 111568909
1-[(4-cyclohexyloxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975325
2-[3-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111223699
2-[3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111768398
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895593
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111224999
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111564043
1-(3-ethoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111222251
1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763326
N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111944566

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine (CID 111568899) is 1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine is CCOCCCN/C(=N\C)NCc1cccc(OC2CCCCC2)c1.
What is the InChIKey of 1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The InChIKey is VODAVCVIQSMXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-3-24-14-8-13-22-20(21-2)23-16-17-9-7-12-19(15-17)25-18-10-5-4-6-11-18/h7,9,12,15,18H,3-6,8,10-11,13-14,16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine has a molecular weight of 347.50 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111568899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).