2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide

C20H34N4O3 — CID 111718794

IUPAC2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESCCOC(CCN/C(=N\C)NCCc1ccc(OCC(N)=O)cc1)C(C)C
InChIInChI=1S/C20H34N4O3/c1-5-26-18(15(2)3)11-13-24-20(22-4)23-12-10-16-6-8-17(9-7-16)27-14-19(21)25/h6-9,15,18H,5,10-14H2,1-4H3,(H2,21,25)(H2,22,23,24)
InChIKeyIJQCMWVOHMMBFX-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.71
Rot. Bonds12

About 2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide

2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 111718794) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID111718794
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Name2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESCCOC(CCN/C(=N\C)NCCc1ccc(OCC(N)=O)cc1)C(C)C
InChIInChI=1S/C20H34N4O3/c1-5-26-18(15(2)3)11-13-24-20(22-4)23-12-10-16-6-8-17(9-7-16)27-14-19(21)25/h6-9,15,18H,5,10-14H2,1-4H3,(H2,21,25)(H2,22,23,24)
InChIKeyIJQCMWVOHMMBFX-UHFFFAOYSA-N
XLogP1.71
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111150322
2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111894338
1-(3-ethoxy-4-methylpentyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111718239
2-[4-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111867456
2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111635918
2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111680783
4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111718590
methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111718291
2-[4-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111942437
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111716942
2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111687081
1-[(4-cyanophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718336

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 111718794) is 2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide is CCOC(CCN/C(=N\C)NCCc1ccc(OCC(N)=O)cc1)C(C)C.
What is the InChIKey of 2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is IJQCMWVOHMMBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-5-26-18(15(2)3)11-13-24-20(22-4)23-12-10-16-6-8-17(9-7-16)27-14-19(21)25/h6-9,15,18H,5,10-14H2,1-4H3,(H2,21,25)(H2,22,23,24).
What are the key properties of 2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 378.52 g/mol, XLogP of 1.71, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111718794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).