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

C22H30N4 — CID 111244229

IUPAC1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H30N4/c1-3-23-22(24-15-19-11-9-18(2)10-12-19)25-16-20-13-14-26(17-20)21-7-5-4-6-8-21/h4-12,20H,3,13-17H2,1-2H3,(H2,23,24,25)
InChIKeyXXWKTTUUCTVOQZ-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.58
Rot. Bonds6

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

1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111244229) has the molecular formula C22H30N4 and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111244229
Molecular FormulaC22H30N4
Molecular Weight350.51 g/mol
Exact Mass350.25
IUPAC Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H30N4/c1-3-23-22(24-15-19-11-9-18(2)10-12-19)25-16-20-13-14-26(17-20)21-7-5-4-6-8-21/h4-12,20H,3,13-17H2,1-2H3,(H2,23,24,25)
InChIKeyXXWKTTUUCTVOQZ-UHFFFAOYSA-N
XLogP3.58
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
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

1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111900694
4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874449
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111854197
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871754
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377010
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243885
2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244485
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111524619
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109417736
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111610194
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111535575
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111902762

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (CID 111244229) is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)cc1)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is XXWKTTUUCTVOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4/c1-3-23-22(24-15-19-11-9-18(2)10-12-19)25-16-20-13-14-26(17-20)21-7-5-4-6-8-21/h4-12,20H,3,13-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 350.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111244229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).