1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide

C20H33IN4O — CID 110981876

IUPAC1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC(c1ccc(OC)cc1)N1CCCCC1)NCC.I
InChIInChI=1S/C20H32N4O.HI/c1-4-13-22-20(21-5-2)23-16-19(24-14-7-6-8-15-24)17-9-11-18(25-3)12-10-17;/h4,9-12,19H,1,5-8,13-16H2,2-3H3,(H2,21,22,23);1H
InChIKeyFVTAZAXZAXHHOY-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.58
Rot. Bonds8

About 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110981876) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110981876
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC(c1ccc(OC)cc1)N1CCCCC1)NCC.I
InChIInChI=1S/C20H32N4O.HI/c1-4-13-22-20(21-5-2)23-16-19(24-14-7-6-8-15-24)17-9-11-18(25-3)12-10-17;/h4,9-12,19H,1,5-8,13-16H2,2-3H3,(H2,21,22,23);1H
InChIKeyFVTAZAXZAXHHOY-UHFFFAOYSA-N
XLogP3.58
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.58
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981866
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308816
1-cyclopropyl-3-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110988831
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111291653
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide
CID 111309046
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292153
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308896
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111291496
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111291622
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111292156
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine
CID 111514508

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide (CID 110981876) is 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CC(c1ccc(OC)cc1)N1CCCCC1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is FVTAZAXZAXHHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-4-13-22-20(21-5-2)23-16-19(24-14-7-6-8-15-24)17-9-11-18(25-3)12-10-17;/h4,9-12,19H,1,5-8,13-16H2,2-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110981876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).