2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide

C20H34ClIN4O — CID 111548056

IUPAC2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(Cc2ccccc2Cl)CC1)NCCCOC.I
InChIInChI=1S/C20H33ClN4O.HI/c1-3-22-20(23-11-6-14-26-2)24-15-17-9-12-25(13-10-17)16-18-7-4-5-8-19(18)21;/h4-5,7-8,17H,3,6,9-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyTZTUXXDETGZZDP-UHFFFAOYSA-N
MW508.88 g/mol
LogP3.76
Rot. Bonds9

About 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide

2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 111548056) has the molecular formula C20H34ClIN4O and a molecular weight of 508.88 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID111548056
Molecular FormulaC20H34ClIN4O
Molecular Weight508.88 g/mol
Exact Mass508.15
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(Cc2ccccc2Cl)CC1)NCCCOC.I
InChIInChI=1S/C20H33ClN4O.HI/c1-3-22-20(23-11-6-14-26-2)24-15-17-9-12-25(13-10-17)16-18-7-4-5-8-19(18)21;/h4-5,7-8,17H,3,6,9-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyTZTUXXDETGZZDP-UHFFFAOYSA-N
XLogP3.76
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.88
LogP ≤ 53.76
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-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111789499
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111548548
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111789725
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111789670
1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111789134
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111405556
1-ethyl-3-(3-methoxypropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110975598
1-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111789293
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111405557
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111882758
1-ethyl-3-(3-methoxypropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975941
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110974734

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (CID 111548056) is 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(Cc2ccccc2Cl)CC1)NCCCOC.I.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is TZTUXXDETGZZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4O.HI/c1-3-22-20(23-11-6-14-26-2)24-15-17-9-12-25(13-10-17)16-18-7-4-5-8-19(18)21;/h4-5,7-8,17H,3,6,9-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 508.88 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111548056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).