3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C21H28ClIN4O2 — CID 111669353

IUPAC3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(Cl)c1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C21H27ClN4O2.HI/c1-23-21(25-12-13-28-19-9-5-8-18(22)15-19)24-11-10-16-6-4-7-17(14-16)20(27)26(2)3;/h4-9,14-15H,10-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyMTEQYWSAXPJUMS-UHFFFAOYSA-N
MW530.84 g/mol
LogP3.45
Rot. Bonds8

About 3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111669353) has the molecular formula C21H28ClIN4O2 and a molecular weight of 530.84 g/mol. Its IUPAC name is 3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111669353
Molecular FormulaC21H28ClIN4O2
Molecular Weight530.84 g/mol
Exact Mass530.09
IUPAC Name3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(Cl)c1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C21H27ClN4O2.HI/c1-23-21(25-12-13-28-19-9-5-8-18(22)15-19)24-11-10-16-6-4-7-17(14-16)20(27)26(2)3;/h4-9,14-15H,10-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyMTEQYWSAXPJUMS-UHFFFAOYSA-N
XLogP3.45
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.84
LogP ≤ 53.45
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

N,N-dimethyl-3-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669879
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670093
3-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667924
N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670409
3-[2-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669742
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679
3-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109461402
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670557
3-[2-[[N-[3-(3-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669074
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111669353) is 3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCCOc1cccc(Cl)c1)NCCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of 3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is MTEQYWSAXPJUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2.HI/c1-23-21(25-12-13-28-19-9-5-8-18(22)15-19)24-11-10-16-6-4-7-17(14-16)20(27)26(2)3;/h4-9,14-15H,10-13H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 530.84 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111669353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).