1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide

C21H35IN4O — CID 111919550

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C)c1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C21H34N4O.HI/c1-4-22-21(23-14-17-9-10-20(26-3)16(2)13-17)24-18-11-12-25(15-18)19-7-5-6-8-19;/h9-10,13,18-19H,4-8,11-12,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeySOKCEXFXKFIJMZ-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.69
Rot. Bonds6

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111919550) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111919550
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C)c1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C21H34N4O.HI/c1-4-22-21(23-14-17-9-10-20(26-3)16(2)13-17)24-18-11-12-25(15-18)19-7-5-6-8-19;/h9-10,13,18-19H,4-8,11-12,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeySOKCEXFXKFIJMZ-UHFFFAOYSA-N
XLogP3.69
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111995174
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111919940
1-cyclopentyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110991558
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111919034
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111919035
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111919787
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111918747
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111919032
methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111918726
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111919503
2-benzyl-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111918453
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918998

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide (CID 111919550) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(C)c1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SOKCEXFXKFIJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-4-22-21(23-14-17-9-10-20(26-3)16(2)13-17)24-18-11-12-25(15-18)19-7-5-6-8-19;/h9-10,13,18-19H,4-8,11-12,14-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide?
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111919550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).