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

C16H24Cl2IN3O2 — CID 111720254

IUPACmethyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESC/N=C(/NCCCc1ccc(Cl)cc1Cl)NCC(C)C(=O)OC.I
InChIInChI=1S/C16H23Cl2N3O2.HI/c1-11(15(22)23-3)10-21-16(19-2)20-8-4-5-12-6-7-13(17)9-14(12)18;/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21);1H
InChIKeyOGMRXJFWKCQDAM-UHFFFAOYSA-N
MW488.20 g/mol
LogP3.52
Rot. Bonds7

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

methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111720254) has the molecular formula C16H24Cl2IN3O2 and a molecular weight of 488.20 g/mol. Its IUPAC name is methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
PubChem CID111720254
Molecular FormulaC16H24Cl2IN3O2
Molecular Weight488.20 g/mol
Exact Mass487.03
IUPAC Namemethyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESC/N=C(/NCCCc1ccc(Cl)cc1Cl)NCC(C)C(=O)OC.I
InChIInChI=1S/C16H23Cl2N3O2.HI/c1-11(15(22)23-3)10-21-16(19-2)20-8-4-5-12-6-7-13(17)9-14(12)18;/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21);1H
InChIKeyOGMRXJFWKCQDAM-UHFFFAOYSA-N
XLogP3.52
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.20
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111720533
methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111883231
3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111720307
2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111720464
1-[3-(2,4-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111720487
N-[2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111720369
2-[4-[2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111720566
methyl 2-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111135278
4-[[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111720553
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111720430
methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate
CID 111418383
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111197789

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (CID 111720254) is methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is C/N=C(/NCCCc1ccc(Cl)cc1Cl)NCC(C)C(=O)OC.I.
What is the InChIKey of methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is OGMRXJFWKCQDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3O2.HI/c1-11(15(22)23-3)10-21-16(19-2)20-8-4-5-12-6-7-13(17)9-14(12)18;/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 488.20 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111720254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).