2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C20H34ClIN4O — CID 111499950

IUPAC2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CC(OC)c2cccc(Cl)c2)NCC)CC1.I
InChIInChI=1S/C20H33ClN4O.HI/c1-4-11-25-12-9-18(10-13-25)24-20(22-5-2)23-15-19(26-3)16-7-6-8-17(21)14-16;/h6-8,14,18-19H,4-5,9-13,15H2,1-3H3,(H2,22,23,24);1H
InChIKeyBXYDTIAEUKUWNV-UHFFFAOYSA-N
MW508.88 g/mol
LogP4.07
Rot. Bonds8

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

2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111499950) has the molecular formula C20H34ClIN4O and a molecular weight of 508.88 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111499950
Molecular FormulaC20H34ClIN4O
Molecular Weight508.88 g/mol
Exact Mass508.15
IUPAC Name2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CC(OC)c2cccc(Cl)c2)NCC)CC1.I
InChIInChI=1S/C20H33ClN4O.HI/c1-4-11-25-12-9-18(10-13-25)24-20(22-5-2)23-15-19(26-3)16-7-6-8-17(21)14-16;/h6-8,14,18-19H,4-5,9-13,15H2,1-3H3,(H2,22,23,24);1H
InChIKeyBXYDTIAEUKUWNV-UHFFFAOYSA-N
XLogP4.07
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.88
LogP ≤ 54.07
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

2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propylguanidine
CID 111500481
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018500
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 109387144
1-ethyl-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019344
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993532
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111189715
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017118
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111760340
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111502868
1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760333
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017119
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111691090

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111499950) is 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CC(OC)c2cccc(Cl)c2)NCC)CC1.I.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is BXYDTIAEUKUWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4O.HI/c1-4-11-25-12-9-18(10-13-25)24-20(22-5-2)23-15-19(26-3)16-7-6-8-17(21)14-16;/h6-8,14,18-19H,4-5,9-13,15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 508.88 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111499950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).