methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

C17H26Cl2IN3O2 — CID 111720533

IUPACmethyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCCCc1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H25Cl2N3O2.HI/c1-20-17(21-10-4-3-7-16(23)24-2)22-11-5-6-13-8-9-14(18)12-15(13)19;/h8-9,12H,3-7,10-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyVKKZJAFTDKNFIQ-UHFFFAOYSA-N
MW502.22 g/mol
LogP4.05
Rot. Bonds9

About methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111720533) has the molecular formula C17H26Cl2IN3O2 and a molecular weight of 502.22 g/mol. Its IUPAC name is methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111720533
Molecular FormulaC17H26Cl2IN3O2
Molecular Weight502.22 g/mol
Exact Mass501.04
IUPAC Namemethyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCCCc1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H25Cl2N3O2.HI/c1-20-17(21-10-4-3-7-16(23)24-2)22-11-5-6-13-8-9-14(18)12-15(13)19;/h8-9,12H,3-7,10-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyVKKZJAFTDKNFIQ-UHFFFAOYSA-N
XLogP4.05
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.22
LogP ≤ 54.05
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 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111197789
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111197790
methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111720254
1-[3-(2,4-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111720487
methyl 7-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111357706
2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111720464
3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111720307
ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111197488
N-[2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111720369
methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111175263
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111604277
4-[[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111720553

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (CID 111720533) is methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OC)NCCCc1ccc(Cl)cc1Cl.I.
What is the InChIKey of methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is VKKZJAFTDKNFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N3O2.HI/c1-20-17(21-10-4-3-7-16(23)24-2)22-11-5-6-13-8-9-14(18)12-15(13)19;/h8-9,12H,3-7,10-11H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 502.22 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111720533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).