1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide

C20H35IN4O — CID 111881018

IUPAC1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCC(C)CN1CCCCC1.I
InChIInChI=1S/C20H34N4O.HI/c1-4-25-19-11-7-6-10-18(19)15-23-20(21-3)22-14-17(2)16-24-12-8-5-9-13-24;/h6-7,10-11,17H,4-5,8-9,12-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyKVWYBNOJJARWBI-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.49
Rot. Bonds8

About 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111881018) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111881018
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCC(C)CN1CCCCC1.I
InChIInChI=1S/C20H34N4O.HI/c1-4-25-19-11-7-6-10-18(19)15-23-20(21-3)22-14-17(2)16-24-12-8-5-9-13-24;/h6-7,10-11,17H,4-5,8-9,12-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyKVWYBNOJJARWBI-UHFFFAOYSA-N
XLogP3.49
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.49
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-[(2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111265892
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375481
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111881457
1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880618
1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 110954630
1-[(2-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111009062
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111880796
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111134003
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111265504
1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 110946186
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111881096
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322625

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111881018) is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide is CCOc1ccccc1CN/C(=N/C)NCC(C)CN1CCCCC1.I.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is KVWYBNOJJARWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-4-25-19-11-7-6-10-18(19)15-23-20(21-3)22-14-17(2)16-24-12-8-5-9-13-24;/h6-7,10-11,17H,4-5,8-9,12-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111881018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).