2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide

C17H28Cl2IN5 — CID 111828560

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1CN(C)CCN1C.I
InChIInChI=1S/C17H27Cl2N5.HI/c1-4-20-17(21-10-13-5-6-14(18)9-16(13)19)22-11-15-12-23(2)7-8-24(15)3;/h5-6,9,15H,4,7-8,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyZWCYNXGAAKGZQD-UHFFFAOYSA-N
MW500.26 g/mol
LogP2.91
Rot. Bonds5

About 2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide

2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111828560) has the molecular formula C17H28Cl2IN5 and a molecular weight of 500.26 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111828560
Molecular FormulaC17H28Cl2IN5
Molecular Weight500.26 g/mol
Exact Mass499.08
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1CN(C)CCN1C.I
InChIInChI=1S/C17H27Cl2N5.HI/c1-4-20-17(21-10-13-5-6-14(18)9-16(13)19)22-11-15-12-23(2)7-8-24(15)3;/h5-6,9,15H,4,7-8,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyZWCYNXGAAKGZQD-UHFFFAOYSA-N
XLogP2.91
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.26
LogP ≤ 52.91
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-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111789215
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111198033
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111198246
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111829562
1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111828520
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
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111197929
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111198270
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967078
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418972

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111828560) is 2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1CN(C)CCN1C.I.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is ZWCYNXGAAKGZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2N5.HI/c1-4-20-17(21-10-13-5-6-14(18)9-16(13)19)22-11-15-12-23(2)7-8-24(15)3;/h5-6,9,15H,4,7-8,10-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide?
2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 500.26 g/mol, XLogP of 2.91, 5 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-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111828560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).