2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

C22H26N6O2 — CID 111999293

IUPAC2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1cccc(OCC(N)=O)c1
InChIInChI=1S/C22H26N6O2/c1-24-22(26-15-18-4-2-5-20(14-18)30-16-21(23)29)25-12-10-17-6-8-19(9-7-17)28-13-3-11-27-28/h2-9,11,13-14H,10,12,15-16H2,1H3,(H2,23,29)(H2,24,25,26)
InChIKeyNUICJMINTOAAPM-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.64
Rot. Bonds9

About 2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111999293) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111999293
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1cccc(OCC(N)=O)c1
InChIInChI=1S/C22H26N6O2/c1-24-22(26-15-18-4-2-5-20(14-18)30-16-21(23)29)25-12-10-17-6-8-19(9-7-17)28-13-3-11-27-28/h2-9,11,13-14H,10,12,15-16H2,1H3,(H2,23,29)(H2,24,25,26)
InChIKeyNUICJMINTOAAPM-UHFFFAOYSA-N
XLogP1.64
TPSA106.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.64
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'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999292
N-ethyl-2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111863338
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864107
3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111863945
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763596
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
N-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111863558
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111250486
1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864294
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111999293) is 2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1cccc(OCC(N)=O)c1.
What is the InChIKey of 2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is NUICJMINTOAAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-24-22(26-15-18-4-2-5-20(14-18)30-16-21(23)29)25-12-10-17-6-8-19(9-7-17)28-13-3-11-27-28/h2-9,11,13-14H,10,12,15-16H2,1H3,(H2,23,29)(H2,24,25,26).
What are the key properties of 2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 406.49 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111999293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).