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

C29H32N2O4 — CID 139633003

IUPACmethyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1CCC(CN(C)C(=O)NC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H32N2O4/c1-31(29(33)30-28(22-10-5-3-6-11-22)23-12-7-4-8-13-23)19-21-16-17-25-24(18-21)14-9-15-26(25)35-20-27(32)34-2/h3-15,21,28H,16-20H2,1-2H3,(H,30,33)
InChIKeyAGFOZRFCIJXBIF-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.77
Rot. Bonds8

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

methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (PubChem CID 139633003) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
PubChem CID139633003
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Namemethyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1CCC(CN(C)C(=O)NC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H32N2O4/c1-31(29(33)30-28(22-10-5-3-6-11-22)23-12-7-4-8-13-23)19-21-16-17-25-24(18-21)14-9-15-26(25)35-20-27(32)34-2/h3-15,21,28H,16-20H2,1-2H3,(H,30,33)
InChIKeyAGFOZRFCIJXBIF-UHFFFAOYSA-N
XLogP4.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 23355304
2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355363
methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 139633005
2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 67710383
methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 57279305
2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355372
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
3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea
CID 58911298
2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 54498262
ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 70187766
2-[[6-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19004218

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The IUPAC name of methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (CID 139633003) is methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is COC(=O)COc1cccc2c1CCC(CN(C)C(=O)NC(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The InChIKey is AGFOZRFCIJXBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-31(29(33)30-28(22-10-5-3-6-11-22)23-12-7-4-8-13-23)19-21-16-17-25-24(18-21)14-9-15-26(25)35-20-27(32)34-2/h3-15,21,28H,16-20H2,1-2H3,(H,30,33).
What are the key properties of methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate has a molecular weight of 472.59 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is sourced from PubChem (CID 139633003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).