2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine

C18H29N3O3 — CID 111200832

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC1(O)CCCC1
InChIInChI=1S/C18H29N3O3/c1-4-19-17(21-13-18(22)9-5-6-10-18)20-12-14-7-8-15(23-2)16(11-14)24-3/h7-8,11,22H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyGZSIIJPMZOMTJQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.06
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine (PubChem CID 111200832) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
PubChem CID111200832
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC1(O)CCCC1
InChIInChI=1S/C18H29N3O3/c1-4-19-17(21-13-18(22)9-5-6-10-18)20-12-14-7-8-15(23-2)16(11-14)24-3/h7-8,11,22H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyGZSIIJPMZOMTJQ-UHFFFAOYSA-N
XLogP2.06
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.06
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

1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181906
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111203066
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111214355
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111200555
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497423
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111231398
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111997741
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111997976
2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 110952204
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999558
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998930
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111998893

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine (CID 111200832) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC1(O)CCCC1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine?
The InChIKey is GZSIIJPMZOMTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-4-19-17(21-13-18(22)9-5-6-10-18)20-12-14-7-8-15(23-2)16(11-14)24-3/h7-8,11,22H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine has a molecular weight of 335.45 g/mol, XLogP of 2.06, 7 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-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine is sourced from PubChem (CID 111200832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).