methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

C28H30N2O4 — CID 139633005

IUPACmethyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1CCC(CNC(=O)CN(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C28H30N2O4/c1-33-28(32)20-34-26-14-8-9-22-17-21(15-16-25(22)26)18-29-27(31)19-30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-14,21H,15-20H2,1H3,(H,29,31)
InChIKeyWJIASIJKSLIYAI-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.30
Rot. Bonds9

About methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (PubChem CID 139633005) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
PubChem CID139633005
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Namemethyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1CCC(CNC(=O)CN(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C28H30N2O4/c1-33-28(32)20-34-26-14-8-9-22-17-21(15-16-25(22)26)18-29-27(31)19-30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-14,21H,15-20H2,1H3,(H,29,31)
InChIKeyWJIASIJKSLIYAI-UHFFFAOYSA-N
XLogP4.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate with MolForge

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Related Compounds

methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 139633003
2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355312
methyl 2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 15237997
2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355372
2-[[6-[2-[[2-(N-benzylanilino)acetyl]-methylamino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 15230242
2-[[6-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19004218
methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 57279305
2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355363
ethyl 2-[(6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
CID 67613778
ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 70187766
2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 67710383
2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 23355304

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The IUPAC name of methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (CID 139633005) is methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is COC(=O)COc1cccc2c1CCC(CNC(=O)CN(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The InChIKey is WJIASIJKSLIYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-33-28(32)20-34-26-14-8-9-22-17-21(15-16-25(22)26)18-29-27(31)19-30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-14,21H,15-20H2,1H3,(H,29,31).
What are the key properties of methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate has a molecular weight of 458.56 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is sourced from PubChem (CID 139633005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).