2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C21H28ClIN4O3 — CID 111680783

IUPAC2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C21H27ClN4O3.HI/c1-15(29-19-9-5-17(22)6-10-19)13-26-21(24-2)25-12-11-16-3-7-18(8-4-16)28-14-20(23)27;/h3-10,15H,11-14H2,1-2H3,(H2,23,27)(H2,24,25,26);1H
InChIKeyRCUUJEBQFWIUDY-UHFFFAOYSA-N
MW546.84 g/mol
LogP3.00
Rot. Bonds10

About 2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111680783) has the molecular formula C21H28ClIN4O3 and a molecular weight of 546.84 g/mol. Its IUPAC name is 2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID111680783
Molecular FormulaC21H28ClIN4O3
Molecular Weight546.84 g/mol
Exact Mass546.09
IUPAC Name2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C21H27ClN4O3.HI/c1-15(29-19-9-5-17(22)6-10-19)13-26-21(24-2)25-12-11-16-3-7-18(8-4-16)28-14-20(23)27;/h3-10,15H,11-14H2,1-2H3,(H2,23,27)(H2,24,25,26);1H
InChIKeyRCUUJEBQFWIUDY-UHFFFAOYSA-N
XLogP3.00
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.84
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111687081
2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111894338
2-[4-[2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111720566
2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111294111
2-[4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111150322
2-methyl-1-(2-phenoxypropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111787920
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
N-cyclopropyl-2-[4-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111678654
2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111718794
2-[4-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111867456
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111635918

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111680783) is 2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCC(C)Oc1ccc(Cl)cc1.I.
What is the InChIKey of 2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is RCUUJEBQFWIUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3.HI/c1-15(29-19-9-5-17(22)6-10-19)13-26-21(24-2)25-12-11-16-3-7-18(8-4-16)28-14-20(23)27;/h3-10,15H,11-14H2,1-2H3,(H2,23,27)(H2,24,25,26);1H.
What are the key properties of 2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 546.84 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111680783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).