1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide

C20H34IN3O2 — CID 111833900

IUPAC1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(OC)c(OC)c1)NC1CCCC1.I
InChIInChI=1S/C20H33N3O2.HI/c1-6-21-19(23-16-9-7-8-10-16)22-14-20(2,3)15-11-12-17(24-4)18(13-15)25-5;/h11-13,16H,6-10,14H2,1-5H3,(H2,21,22,23);1H
InChIKeyAVFHYUDWUMXELU-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.10
Rot. Bonds7

About 1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide

1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide (PubChem CID 111833900) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
PubChem CID111833900
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(OC)c(OC)c1)NC1CCCC1.I
InChIInChI=1S/C20H33N3O2.HI/c1-6-21-19(23-16-9-7-8-10-16)22-14-20(2,3)15-11-12-17(24-4)18(13-15)25-5;/h11-13,16H,6-10,14H2,1-5H3,(H2,21,22,23);1H
InChIKeyAVFHYUDWUMXELU-UHFFFAOYSA-N
XLogP4.10
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.10
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-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
CID 111549015
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
CID 111547337
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111834995
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111835620
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine
CID 111548427
1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110989872
1-cyclopentyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110991558
1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189673
ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111805151
2-[2-(4-bromophenyl)-2-methylpropyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190612
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine
CID 111805182
1-cyclohexyl-3-ethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110957050

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide (CID 111833900) is 1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccc(OC)c(OC)c1)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide?
The InChIKey is AVFHYUDWUMXELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-6-21-19(23-16-9-7-8-10-16)22-14-20(2,3)15-11-12-17(24-4)18(13-15)25-5;/h11-13,16H,6-10,14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide?
1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111833900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).