2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide

C27H32N4O2 — CID 111356936

IUPAC2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N/C)NCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H32N4O2/c1-3-29-26(32)20-33-24-16-10-11-21(17-24)18-30-27(28-2)31-19-25(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,25H,3,18-20H2,1-2H3,(H,29,32)(H2,28,30,31)
InChIKeySLRISAHROHMXKP-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.70
Rot. Bonds10

About 2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide

2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide (PubChem CID 111356936) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
PubChem CID111356936
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N/C)NCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H32N4O2/c1-3-29-26(32)20-33-24-16-10-11-21(17-24)18-30-27(28-2)31-19-25(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,25H,3,18-20H2,1-2H3,(H,29,32)(H2,28,30,31)
InChIKeySLRISAHROHMXKP-UHFFFAOYSA-N
XLogP3.70
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.70
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-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111357047
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111659373
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111685454
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-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111864674
2-[3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111937285
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'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111192611
N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111641123
2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111949809

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The IUPAC name of 2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide (CID 111356936) is 2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide is CCNC(=O)COc1cccc(CN/C(=N/C)NCC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The InChIKey is SLRISAHROHMXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-3-29-26(32)20-33-24-16-10-11-21(17-24)18-30-27(28-2)31-19-25(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,25H,3,18-20H2,1-2H3,(H,29,32)(H2,28,30,31).
What are the key properties of 2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide has a molecular weight of 444.58 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide is sourced from PubChem (CID 111356936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).