2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide

C21H28N4O2 — CID 111635918

IUPAC2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESCCc1ccccc1CN/C(=N/C)NCCc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C21H28N4O2/c1-3-17-6-4-5-7-18(17)14-25-21(23-2)24-13-12-16-8-10-19(11-9-16)27-15-20(22)26/h4-11H,3,12-15H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyUFOAANRJYQFONJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.02
Rot. Bonds9

About 2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide

2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 111635918) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID111635918
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESCCc1ccccc1CN/C(=N/C)NCCc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C21H28N4O2/c1-3-17-6-4-5-7-18(17)14-25-21(23-2)24-13-12-16-8-10-19(11-9-16)27-15-20(22)26/h4-11H,3,12-15H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyUFOAANRJYQFONJ-UHFFFAOYSA-N
XLogP2.02
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.02
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-[4-[2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111635755
2-[4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111150322
2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111894338
2-[4-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111867456
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763596
2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111852533
2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111687081
2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111718794
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111636111
2-[4-[2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111720566

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 111635918) is 2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide is CCc1ccccc1CN/C(=N/C)NCCc1ccc(OCC(N)=O)cc1.
What is the InChIKey of 2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is UFOAANRJYQFONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-17-6-4-5-7-18(17)14-25-21(23-2)24-13-12-16-8-10-19(11-9-16)27-15-20(22)26/h4-11H,3,12-15H2,1-2H3,(H2,22,26)(H2,23,24,25).
What are the key properties of 2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 368.48 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111635918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).