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

C22H31IN4 — CID 111900694

IUPAC1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H30N4.HI/c1-3-23-22(24-15-19-9-7-8-18(2)14-19)25-16-20-12-13-26(17-20)21-10-5-4-6-11-21;/h4-11,14,20H,3,12-13,15-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyOKCVZYNPUHCXNO-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.19
Rot. Bonds6

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

1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111900694) has the molecular formula C22H31IN4 and a molecular weight of 478.42 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111900694
Molecular FormulaC22H31IN4
Molecular Weight478.42 g/mol
Exact Mass478.16
IUPAC Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H30N4.HI/c1-3-23-22(24-15-19-9-7-8-18(2)14-19)25-16-20-12-13-26(17-20)21-10-5-4-6-11-21;/h4-11,14,20H,3,12-13,15-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyOKCVZYNPUHCXNO-UHFFFAOYSA-N
XLogP4.19
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.19
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244229
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111854197
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111900952
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111900906
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377010
4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874449
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111524619
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111902762
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871754
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939906
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111535575
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111660680

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111900694) is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is OKCVZYNPUHCXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4.HI/c1-3-23-22(24-15-19-9-7-8-18(2)14-19)25-16-20-12-13-26(17-20)21-10-5-4-6-11-21;/h4-11,14,20H,3,12-13,15-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111900694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).