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

C23H32N4O2 — CID 111910661

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H32N4O2/c1-4-24-23(25-14-12-18-10-11-21(28-2)22(16-18)29-3)26-19-13-15-27(17-19)20-8-6-5-7-9-20/h5-11,16,19H,4,12-15,17H2,1-3H3,(H2,24,25,26)
InChIKeyFOHRGWSRDAOVAW-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.08
Rot. Bonds8

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

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111910661) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111910661
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H32N4O2/c1-4-24-23(25-14-12-18-10-11-21(28-2)22(16-18)29-3)26-19-13-15-27(17-19)20-8-6-5-7-9-20/h5-11,16,19H,4,12-15,17H2,1-3H3,(H2,24,25,26)
InChIKeyFOHRGWSRDAOVAW-UHFFFAOYSA-N
XLogP3.08
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.08
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-ethyl-3-(1-phenylpyrrolidin-3-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111908881
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909156
1-ethyl-2-(2-methoxyethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910668
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111992190
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909616
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine
CID 111548877
1-ethyl-3-(1-phenylpyrrolidin-3-yl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111909833
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111992195
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908834
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]acetamide
CID 111909163
1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589170

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111910661) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine is CCN/C(=N\CCc1ccc(OC)c(OC)c1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is FOHRGWSRDAOVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-4-24-23(25-14-12-18-10-11-21(28-2)22(16-18)29-3)26-19-13-15-27(17-19)20-8-6-5-7-9-20/h5-11,16,19H,4,12-15,17H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 396.54 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111910661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).