1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C20H34IN3O2 — CID 111967286

IUPAC1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1cccc(OC)c1)C1CCCC1.I
InChIInChI=1S/C20H33N3O2.HI/c1-4-25-19(17-9-5-6-10-17)12-13-22-20(21-2)23-15-16-8-7-11-18(14-16)24-3;/h7-8,11,14,17,19H,4-6,9-10,12-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyMLDSSIBDAAYQMV-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.96
Rot. Bonds9

About 1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111967286) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111967286
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1cccc(OC)c1)C1CCCC1.I
InChIInChI=1S/C20H33N3O2.HI/c1-4-25-19(17-9-5-6-10-17)12-13-22-20(21-2)23-15-16-8-7-11-18(14-16)24-3;/h7-8,11,14,17,19H,4-6,9-10,12-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyMLDSSIBDAAYQMV-UHFFFAOYSA-N
XLogP3.96
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.96
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-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991106
1-(3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111222977
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111250023
1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111967571
1-(3-cyclopentyl-3-ethoxypropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 111966637
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249862
1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109469717
1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111967963
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529908
1-[(1-ethylpiperidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249876

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111967286) is 1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCOC(CCN/C(=N\C)NCc1cccc(OC)c1)C1CCCC1.I.
What is the InChIKey of 1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is MLDSSIBDAAYQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-4-25-19(17-9-5-6-10-17)12-13-22-20(21-2)23-15-16-8-7-11-18(14-16)24-3;/h7-8,11,14,17,19H,4-6,9-10,12-13,15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111967286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).