2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine

C18H29N3O3 — CID 111751787

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC2(C)CCCCC2O)cc1OC
InChIInChI=1S/C18H29N3O3/c1-18(9-5-4-6-16(18)22)12-21-17(19)20-11-13-7-8-14(23-2)15(10-13)24-3/h7-8,10,16,22H,4-6,9,11-12H2,1-3H3,(H3,19,20,21)
InChIKeyBCLVKNUTKVYFEV-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.05
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine (PubChem CID 111751787) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
PubChem CID111751787
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC2(C)CCCCC2O)cc1OC
InChIInChI=1S/C18H29N3O3/c1-18(9-5-4-6-16(18)22)12-21-17(19)20-11-13-7-8-14(23-2)15(10-13)24-3/h7-8,10,16,22H,4-6,9,11-12H2,1-3H3,(H3,19,20,21)
InChIKeyBCLVKNUTKVYFEV-UHFFFAOYSA-N
XLogP2.05
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxyphenyl)methyl]-1-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]guanidine
CID 110033199
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824549
2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine
CID 120514402
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823268
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine
CID 111091586
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111100048
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide
CID 111091585
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111101114
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
CID 111069170
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111056792
1-[(2-cyclopentyloxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111049398

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine (CID 111751787) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine is COc1ccc(C/N=C(\N)NCC2(C)CCCCC2O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine?
The InChIKey is BCLVKNUTKVYFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-18(9-5-4-6-16(18)22)12-21-17(19)20-11-13-7-8-14(23-2)15(10-13)24-3/h7-8,10,16,22H,4-6,9,11-12H2,1-3H3,(H3,19,20,21).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine has a molecular weight of 335.45 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111751787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).