methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide

C15H22Cl2IN3O2 — CID 111306452

IUPACmethyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C15H21Cl2N3O2.HI/c1-10(14(21)22-4)8-19-15(18-2)20(3)9-11-5-6-12(16)13(17)7-11;/h5-7,10H,8-9H2,1-4H3,(H,18,19);1H
InChIKeyXOVUKOJZGASGCL-UHFFFAOYSA-N
MW474.17 g/mol
LogP3.43
Rot. Bonds5

About methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111306452) has the molecular formula C15H22Cl2IN3O2 and a molecular weight of 474.17 g/mol. Its IUPAC name is methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
PubChem CID111306452
Molecular FormulaC15H22Cl2IN3O2
Molecular Weight474.17 g/mol
Exact Mass473.01
IUPAC Namemethyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C15H21Cl2N3O2.HI/c1-10(14(21)22-4)8-19-15(18-2)20(3)9-11-5-6-12(16)13(17)7-11;/h5-7,10H,8-9H2,1-4H3,(H,18,19);1H
InChIKeyXOVUKOJZGASGCL-UHFFFAOYSA-N
XLogP3.43
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.17
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111293403
methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111306184
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111306394
1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111306199
N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111306063
1-[(3,4-dichlorophenyl)methyl]-3-(4-ethoxybutyl)-1,2-dimethylguanidine
CID 111306173
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111306074
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111306171
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111306058
N-[2-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111306339
N-[(3,4-dichlorophenyl)methyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 55123171

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (CID 111306452) is methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is C/N=C(\NCC(C)C(=O)OC)N(C)Cc1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is XOVUKOJZGASGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O2.HI/c1-10(14(21)22-4)8-19-15(18-2)20(3)9-11-5-6-12(16)13(17)7-11;/h5-7,10H,8-9H2,1-4H3,(H,18,19);1H.
What are the key properties of methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 474.17 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111306452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).