1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine

C17H27N3O — CID 111190744

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NC1CCC(O)CC1
InChIInChI=1S/C17H27N3O/c1-3-18-17(20-15-8-10-16(21)11-9-15)19-12-14-6-4-13(2)5-7-14/h4-7,15-16,21H,3,8-12H2,1-2H3,(H2,18,19,20)
InChIKeyAKQGQLJFSKEAMW-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.35
Rot. Bonds4

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine

1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111190744) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
PubChem CID111190744
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NC1CCC(O)CC1
InChIInChI=1S/C17H27N3O/c1-3-18-17(20-15-8-10-16(21)11-9-15)19-12-14-6-4-13(2)5-7-14/h4-7,15-16,21H,3,8-12H2,1-2H3,(H2,18,19,20)
InChIKeyAKQGQLJFSKEAMW-UHFFFAOYSA-N
XLogP2.35
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111189457
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 111189594
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111189421
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111190100
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide
CID 111979558
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111191000
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111189635
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110989487

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine (CID 111190744) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)cc1)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is AKQGQLJFSKEAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-18-17(20-15-8-10-16(21)11-9-15)19-12-14-6-4-13(2)5-7-14/h4-7,15-16,21H,3,8-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 289.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111190744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).