1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine

C20H33N3O3 — CID 111398389

IUPAC1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCCCOC1CCCCC1
InChIInChI=1S/C20H33N3O3/c1-3-21-20(22-13-8-14-26-17-10-5-4-6-11-17)23-15-16-9-7-12-18(25-2)19(16)24/h7,9,12,17,24H,3-6,8,10-11,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyHJULILSSGXZYOV-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.20
Rot. Bonds9

About 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine

1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine (PubChem CID 111398389) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
PubChem CID111398389
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCCCOC1CCCCC1
InChIInChI=1S/C20H33N3O3/c1-3-21-20(22-13-8-14-26-17-10-5-4-6-11-17)23-15-16-9-7-12-18(25-2)19(16)24/h7,9,12,17,24H,3-6,8,10-11,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyHJULILSSGXZYOV-UHFFFAOYSA-N
XLogP3.20
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368355
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111393334
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111397901
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111397900
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667681
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propylguanidine
CID 111228199
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111564095
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide
CID 111986218
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111564101
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987476
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111230993
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111564451

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine (CID 111398389) is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1O)NCCCOC1CCCCC1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
The InChIKey is HJULILSSGXZYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-3-21-20(22-13-8-14-26-17-10-5-4-6-11-17)23-15-16-9-7-12-18(25-2)19(16)24/h7,9,12,17,24H,3-6,8,10-11,13-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine has a molecular weight of 363.50 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111398389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).