2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C19H31Cl2IN4O — CID 111789215

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1CCN(CCOC)CC1.I
InChIInChI=1S/C19H30Cl2N4O.HI/c1-3-22-19(24-14-16-4-5-17(20)12-18(16)21)23-13-15-6-8-25(9-7-15)10-11-26-2;/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyPSTXEQKASDKDPX-UHFFFAOYSA-N
MW529.29 g/mol
LogP4.02
Rot. Bonds8

About 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111789215) has the molecular formula C19H31Cl2IN4O and a molecular weight of 529.29 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111789215
Molecular FormulaC19H31Cl2IN4O
Molecular Weight529.29 g/mol
Exact Mass528.09
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1CCN(CCOC)CC1.I
InChIInChI=1S/C19H30Cl2N4O.HI/c1-3-22-19(24-14-16-4-5-17(20)12-18(16)21)23-13-15-6-8-25(9-7-15)10-11-26-2;/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyPSTXEQKASDKDPX-UHFFFAOYSA-N
XLogP4.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.29
LogP ≤ 54.02
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-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111197827
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111198033
2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111828560
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111197712
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972268
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dichlorophenyl)methyl]-3-ethylguanidine
CID 111198108
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111789596
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111131813
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111903072
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111197621
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109493368
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111176494

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111789215) is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1CCN(CCOC)CC1.I.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is PSTXEQKASDKDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30Cl2N4O.HI/c1-3-22-19(24-14-16-4-5-17(20)12-18(16)21)23-13-15-6-8-25(9-7-15)10-11-26-2;/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 529.29 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111789215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).