N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide

C22H29FN4O3 — CID 111382348

IUPACN-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N\C)NC(C)c2ccc(OC)c(F)c2)c1
InChIInChI=1S/C22H29FN4O3/c1-5-25-21(28)14-30-18-8-6-7-16(11-18)13-26-22(24-3)27-15(2)17-9-10-20(29-4)19(23)12-17/h6-12,15H,5,13-14H2,1-4H3,(H,25,28)(H2,24,26,27)
InChIKeyHYNOGSZEBBPYFH-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.78
Rot. Bonds9

About N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide

N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111382348) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111382348
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC NameN-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N\C)NC(C)c2ccc(OC)c(F)c2)c1
InChIInChI=1S/C22H29FN4O3/c1-5-25-21(28)14-30-18-8-6-7-16(11-18)13-26-22(24-3)27-15(2)17-9-10-20(29-4)19(23)12-17/h6-12,15H,5,13-14H2,1-4H3,(H,25,28)(H2,24,26,27)
InChIKeyHYNOGSZEBBPYFH-UHFFFAOYSA-N
XLogP2.78
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.78
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

N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111382458
N-ethyl-2-[3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111235919
N-ethyl-2-[3-[[[N'-methyl-N-(1-naphthalen-1-ylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111330328
N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111641123
N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111265554
N-ethyl-2-[3-[[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111684177
2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984450
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(3-methylphenoxy)acetamide
CID 18200818
N-ethyl-2-[4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111877486
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111356936
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-phenoxyacetamide
CID 9051371
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111659373

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111382348) is N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide is CCNC(=O)COc1cccc(CN/C(=N\C)NC(C)c2ccc(OC)c(F)c2)c1.
What is the InChIKey of N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is HYNOGSZEBBPYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-5-25-21(28)14-30-18-8-6-7-16(11-18)13-26-22(24-3)27-15(2)17-9-10-20(29-4)19(23)12-17/h6-12,15H,5,13-14H2,1-4H3,(H,25,28)(H2,24,26,27).
What are the key properties of N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 416.50 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111382348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).