2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide

C19H22Cl2N4O2 — CID 111984473

IUPAC2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N4O2/c1-12(14-6-7-16(20)17(21)9-14)25-19(23-2)24-10-13-4-3-5-15(8-13)27-11-18(22)26/h3-9,12H,10-11H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyRRNCSTARUQPCPH-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.28
Rot. Bonds7

About 2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide

2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111984473) has the molecular formula C19H22Cl2N4O2 and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111984473
Molecular FormulaC19H22Cl2N4O2
Molecular Weight409.32 g/mol
Exact Mass408.11
IUPAC Name2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N4O2/c1-12(14-6-7-16(20)17(21)9-14)25-19(23-2)24-10-13-4-3-5-15(8-13)27-11-18(22)26/h3-9,12H,10-11H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyRRNCSTARUQPCPH-UHFFFAOYSA-N
XLogP3.28
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984450
2-[3-[[[N-[1-(2,4-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111984511
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111984937
2-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761716
2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761648
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[3-[[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985039
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986176
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111984473) is 2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide is C/N=C(\NCc1cccc(OCC(N)=O)c1)NC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is RRNCSTARUQPCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O2/c1-12(14-6-7-16(20)17(21)9-14)25-19(23-2)24-10-13-4-3-5-15(8-13)27-11-18(22)26/h3-9,12H,10-11H2,1-2H3,(H2,22,26)(H2,23,24,25).
What are the key properties of 2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 409.32 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111984473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).