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

C18H30N4O2 — CID 111025162

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H30N4O2/c1-4-22-11-5-6-15(22)13-21-18(19)20-10-9-14-7-8-16(23-2)17(12-14)24-3/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H3,19,20,21)
InChIKeyRGLYXOQDEVRQIH-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.63
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111025162) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111025162
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H30N4O2/c1-4-22-11-5-6-15(22)13-21-18(19)20-10-9-14-7-8-16(23-2)17(12-14)24-3/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H3,19,20,21)
InChIKeyRGLYXOQDEVRQIH-UHFFFAOYSA-N
XLogP1.63
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111214164
1-[2-(4-ethylphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111802716
1-[2-(3-chlorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111031372
1-[2-(3,5-dichlorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111083811
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpiperidin-3-yl)methyl]guanidine
CID 111084259
1-[2-(4-butoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049741
2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111025158
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1-ethylpiperidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111763078
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-methoxyphenoxy)propyl]guanidine
CID 111816964
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756
methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111063857

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111025162) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN1CCCC1C/N=C(\N)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is RGLYXOQDEVRQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-4-22-11-5-6-15(22)13-21-18(19)20-10-9-14-7-8-16(23-2)17(12-14)24-3/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 334.46 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111025162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).