2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C20H32IN3O2 — CID 111139972

IUPAC2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC1CCCC1)NCC1CCCO1.I
InChIInChI=1S/C20H31N3O2.HI/c1-2-21-20(23-15-18-11-7-13-24-18)22-14-16-8-3-6-12-19(16)25-17-9-4-5-10-17;/h3,6,8,12,17-18H,2,4-5,7,9-11,13-15H2,1H3,(H2,21,22,23);1H
InChIKeyIAORWQNXVRZHKC-UHFFFAOYSA-N
MW473.40 g/mol
LogP3.86
Rot. Bonds7

About 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111139972) has the molecular formula C20H32IN3O2 and a molecular weight of 473.40 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111139972
Molecular FormulaC20H32IN3O2
Molecular Weight473.40 g/mol
Exact Mass473.15
IUPAC Name2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC1CCCC1)NCC1CCCO1.I
InChIInChI=1S/C20H31N3O2.HI/c1-2-21-20(23-15-18-11-7-13-24-18)22-14-16-8-3-6-12-19(16)25-17-9-4-5-10-17;/h3,6,8,12,17-18H,2,4-5,7,9-11,13-15H2,1H3,(H2,21,22,23);1H
InChIKeyIAORWQNXVRZHKC-UHFFFAOYSA-N
XLogP3.86
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.86
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-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138453
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine
CID 111625952
1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111625927
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127294
2-[(2-cyclobutyloxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 111791028
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137082
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474276
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138783
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672867
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111625872

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111139972) is 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC1CCCC1)NCC1CCCO1.I.
What is the InChIKey of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is IAORWQNXVRZHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.HI/c1-2-21-20(23-15-18-11-7-13-24-18)22-14-16-8-3-6-12-19(16)25-17-9-4-5-10-17;/h3,6,8,12,17-18H,2,4-5,7,9-11,13-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111139972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).