2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C20H41IN4O — CID 111830404

IUPAC2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOC1CCCCCC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H40N4O.HI/c1-4-21-20(23-18-11-14-24(15-12-18)17(2)3)22-13-16-25-19-9-7-5-6-8-10-19;/h17-19H,4-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyLPSMIXZPOZWKLV-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.77
Rot. Bonds7

About 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111830404) has the molecular formula C20H41IN4O and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111830404
Molecular FormulaC20H41IN4O
Molecular Weight480.48 g/mol
Exact Mass480.23
IUPAC Name2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOC1CCCCCC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H40N4O.HI/c1-4-21-20(23-18-11-14-24(15-12-18)17(2)3)22-13-16-25-19-9-7-5-6-8-10-19;/h17-19H,4-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyLPSMIXZPOZWKLV-UHFFFAOYSA-N
XLogP3.77
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-cyclohexyloxypropyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318972
2-(2-ethoxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318357
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979003
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111830671
1-cyclopentyl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 110990933
2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316249
1-ethyl-2-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317353
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
1-ethyl-2-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319264
N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111318903
2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827751

Frequently Asked Questions

What is the IUPAC name of 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111830404) is 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CCOC1CCCCCC1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is LPSMIXZPOZWKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O.HI/c1-4-21-20(23-18-11-14-24(15-12-18)17(2)3)22-13-16-25-19-9-7-5-6-8-10-19;/h17-19H,4-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 480.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111830404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).