1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

C18H27Cl2IN4O — CID 111310213

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C18H26Cl2N4O.HI/c1-3-21-18(22-12-17(25)24-9-5-4-6-10-24)23-13(2)15-8-7-14(19)11-16(15)20;/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyBUYRUVFZSRVSGZ-UHFFFAOYSA-N
MW513.25 g/mol
LogP4.24
Rot. Bonds5

About 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111310213) has the molecular formula C18H27Cl2IN4O and a molecular weight of 513.25 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111310213
Molecular FormulaC18H27Cl2IN4O
Molecular Weight513.25 g/mol
Exact Mass512.06
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C18H26Cl2N4O.HI/c1-3-21-18(22-12-17(25)24-9-5-4-6-10-24)23-13(2)15-8-7-14(19)11-16(15)20;/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyBUYRUVFZSRVSGZ-UHFFFAOYSA-N
XLogP4.24
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.25
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111310277
1-[1-(2,4-dichlorophenyl)ethyl]-2,3-diethylguanidine;hydroiodide
CID 111310127
2-[[[1-(2,4-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111310625
1-butan-2-yl-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 110945721
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894515
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894518
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111197239
1-[1-(2,4-dichlorophenyl)ethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111310291
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111310414
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111357730
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111310731
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111198270

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111310213) is 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCCC1)NC(C)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is BUYRUVFZSRVSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N4O.HI/c1-3-21-18(22-12-17(25)24-9-5-4-6-10-24)23-13(2)15-8-7-14(19)11-16(15)20;/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 513.25 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111310213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).