1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide

C22H37IN4O — CID 111920170

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCC)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C22H36N4O.HI/c1-3-23-22(24-15-18-9-5-6-10-19(18)17-27-4-2)25-20-13-14-26(16-20)21-11-7-8-12-21;/h5-6,9-10,20-21H,3-4,7-8,11-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyNMLOGAMGBLUQNF-UHFFFAOYSA-N
MW500.47 g/mol
LogP3.91
Rot. Bonds8

About 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111920170) has the molecular formula C22H37IN4O and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111920170
Molecular FormulaC22H37IN4O
Molecular Weight500.47 g/mol
Exact Mass500.20
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCC)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C22H36N4O.HI/c1-3-23-22(24-15-18-9-5-6-10-19(18)17-27-4-2)25-20-13-14-26(16-20)21-11-7-8-12-21;/h5-6,9-10,20-21H,3-4,7-8,11-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyNMLOGAMGBLUQNF-UHFFFAOYSA-N
XLogP3.91
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 53.91
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

2-benzyl-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111918453
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111919791
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111918790
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111919032
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918998
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111919503
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111918747
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
CID 109405050
methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111918726
1-(1-cyclohexylpiperidin-3-yl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111995841
2-(3-anilinopropyl)-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide
CID 111918994
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111919034

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111920170) is 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1COCC)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is NMLOGAMGBLUQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.HI/c1-3-23-22(24-15-18-9-5-6-10-19(18)17-27-4-2)25-20-13-14-26(16-20)21-11-7-8-12-21;/h5-6,9-10,20-21H,3-4,7-8,11-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 3.91, 8 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)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111920170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).