1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide

C20H35IN4O — CID 111006774

IUPAC1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)NCCOc2ccccc2)CC1.I
InChIInChI=1S/C20H34N4O.HI/c1-3-13-24-14-10-18(11-15-24)17-23-20(21-4-2)22-12-16-25-19-8-6-5-7-9-19;/h5-9,18H,3-4,10-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyHBBPZTYCLKHDLN-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.36
Rot. Bonds9

About 1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111006774) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111006774
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)NCCOc2ccccc2)CC1.I
InChIInChI=1S/C20H34N4O.HI/c1-3-13-24-14-10-18(11-15-24)17-23-20(21-4-2)22-12-16-25-19-8-6-5-7-9-19;/h5-9,18H,3-4,10-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyHBBPZTYCLKHDLN-UHFFFAOYSA-N
XLogP3.36
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.36
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

1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111789725
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005962
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111759897
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004968
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005487
1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111759904
1,3-diethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 110917818
1-ethyl-2-(3-phenoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018552
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylethyl)guanidine
CID 111789070
1-(4-ethoxybutyl)-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111945706
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111789565
1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111006774) is 1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCCN1CCC(C/N=C(\NCC)NCCOc2ccccc2)CC1.I.
What is the InChIKey of 1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is HBBPZTYCLKHDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-3-13-24-14-10-18(11-15-24)17-23-20(21-4-2)22-12-16-25-19-8-6-5-7-9-19;/h5-9,18H,3-4,10-17H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111006774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).