2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide

C21H36N4O2 — CID 111128093

IUPAC2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESCCCCC(CC)C/N=C(\NCC)NCCc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C21H36N4O2/c1-4-7-8-17(5-2)15-25-21(23-6-3)24-14-13-18-9-11-19(12-10-18)27-16-20(22)26/h9-12,17H,4-8,13-16H2,1-3H3,(H2,22,26)(H2,23,24,25)
InChIKeyMTMYVGJTJPECKE-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.86
Rot. Bonds13

About 2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide

2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 111128093) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID111128093
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESCCCCC(CC)C/N=C(\NCC)NCCc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C21H36N4O2/c1-4-7-8-17(5-2)15-25-21(23-6-3)24-14-13-18-9-11-19(12-10-18)27-16-20(22)26/h9-12,17H,4-8,13-16H2,1-3H3,(H2,22,26)(H2,23,24,25)
InChIKeyMTMYVGJTJPECKE-UHFFFAOYSA-N
XLogP2.86
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.86
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'-(4-methylpentyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111942437
2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111357197
2-[4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111150322
2-[4-[2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111635755
2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111324353
2-[4-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111257194
2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111416648
2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111555919
2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111707653
2-[4-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111522224
1-ethyl-2-(2-ethylhexyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111127850
N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111130382

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 111128093) is 2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide is CCCCC(CC)C/N=C(\NCC)NCCc1ccc(OCC(N)=O)cc1.
What is the InChIKey of 2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is MTMYVGJTJPECKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-4-7-8-17(5-2)15-25-21(23-6-3)24-14-13-18-9-11-19(12-10-18)27-16-20(22)26/h9-12,17H,4-8,13-16H2,1-3H3,(H2,22,26)(H2,23,24,25).
What are the key properties of 2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 376.55 g/mol, XLogP of 2.86, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111128093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).