2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide

C21H28N4O4 — CID 111984937

IUPAC2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C21H28N4O4/c1-14(18-11-16(27-3)8-9-19(18)28-4)25-21(23-2)24-12-15-6-5-7-17(10-15)29-13-20(22)26/h5-11,14H,12-13H2,1-4H3,(H2,22,26)(H2,23,24,25)
InChIKeyJADWNNPLIFDWPL-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.99
Rot. Bonds9

About 2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide

2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111984937) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111984937
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C21H28N4O4/c1-14(18-11-16(27-3)8-9-19(18)28-4)25-21(23-2)24-12-15-6-5-7-17(10-15)29-13-20(22)26/h5-11,14H,12-13H2,1-4H3,(H2,22,26)(H2,23,24,25)
InChIKeyJADWNNPLIFDWPL-UHFFFAOYSA-N
XLogP1.99
TPSA107.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985039
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[3-[[[N-[1-(2,4-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111984511
2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984450
2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111984473
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-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985933
N-ethyl-2-[3-[[[N'-methyl-N-(1-naphthalen-1-ylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111330328
N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111382348
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111984937) is 2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide is C/N=C(\NCc1cccc(OCC(N)=O)c1)NC(C)c1cc(OC)ccc1OC.
What is the InChIKey of 2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is JADWNNPLIFDWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14(18-11-16(27-3)8-9-19(18)28-4)25-21(23-2)24-12-15-6-5-7-17(10-15)29-13-20(22)26/h5-11,14H,12-13H2,1-4H3,(H2,22,26)(H2,23,24,25).
What are the key properties of 2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 400.48 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111984937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).