1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

C14H23Cl2IN4 — CID 111197463

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(C)CCN/C(=N\C)NCc1ccc(Cl)cc1Cl.I
InChIInChI=1S/C14H22Cl2N4.HI/c1-4-20(3)8-7-18-14(17-2)19-10-11-5-6-12(15)9-13(11)16;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,17,18,19);1H
InChIKeyWQPHWSCUUCGOPC-UHFFFAOYSA-N
MW445.18 g/mol
LogP3.23
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111197463) has the molecular formula C14H23Cl2IN4 and a molecular weight of 445.18 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111197463
Molecular FormulaC14H23Cl2IN4
Molecular Weight445.18 g/mol
Exact Mass444.03
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(C)CCN/C(=N\C)NCc1ccc(Cl)cc1Cl.I
InChIInChI=1S/C14H22Cl2N4.HI/c1-4-20(3)8-7-18-14(17-2)19-10-11-5-6-12(15)9-13(11)16;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,17,18,19);1H
InChIKeyWQPHWSCUUCGOPC-UHFFFAOYSA-N
XLogP3.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.18
LogP ≤ 53.23
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-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
1-[(2,4-dichlorophenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893037
N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111198153
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111197789
1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111197818
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111197790
1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111781588
1-[(2,4-dichlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111198383
2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111198186
ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111197488
1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111197489
1-(cyclopropylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine
CID 111197584

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111197463) is 1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is CCN(C)CCN/C(=N\C)NCc1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is WQPHWSCUUCGOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2N4.HI/c1-4-20(3)8-7-18-14(17-2)19-10-11-5-6-12(15)9-13(11)16;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 445.18 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111197463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).