1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

C21H38IN5O — CID 109404766

IUPAC1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCCC(OCC)C1CCCC1.I
InChIInChI=1S/C21H37N5O.HI/c1-5-22-21(24-16-18-12-9-13-20(25-18)26(3)4)23-15-14-19(27-6-2)17-10-7-8-11-17;/h9,12-13,17,19H,5-8,10-11,14-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyHYHGADJZBGQBKG-UHFFFAOYSA-N
MW503.47 g/mol
LogP3.81
Rot. Bonds10

About 1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 109404766) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID109404766
Molecular FormulaC21H38IN5O
Molecular Weight503.47 g/mol
Exact Mass503.21
IUPAC Name1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCCC(OCC)C1CCCC1.I
InChIInChI=1S/C21H37N5O.HI/c1-5-22-21(24-16-18-12-9-13-20(25-18)26(3)4)23-15-14-19(27-6-2)17-10-7-8-11-17;/h9,12-13,17,19H,5-8,10-11,14-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyHYHGADJZBGQBKG-UHFFFAOYSA-N
XLogP3.81
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 53.81
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111966597
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 109406993
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 109402595
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 109403759
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109401245
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine
CID 109403760
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 109401890
1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109404653
1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111991384
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109404902
1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111967769

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (CID 109404766) is 1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(N(C)C)n1)NCCC(OCC)C1CCCC1.I.
What is the InChIKey of 1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is HYHGADJZBGQBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-5-22-21(24-16-18-12-9-13-20(25-18)26(3)4)23-15-14-19(27-6-2)17-10-7-8-11-17;/h9,12-13,17,19H,5-8,10-11,14-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109404766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).