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

C28H29N2O4- — CID 23355304

IUPAC2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCN(CC1CCc2c(cccc2OCC(=O)[O-])C1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2O4/c1-30(18-20-15-16-24-23(17-20)13-8-14-25(24)34-19-26(31)32)28(33)29-27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,20,27H,15-19H2,1H3,(H,29,33)(H,31,32)/p-1
InChIKeyYEDWAGOZOURYLI-UHFFFAOYSA-M
MW457.55 g/mol
LogP3.35
Rot. Bonds8

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

2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (PubChem CID 23355304) has the molecular formula C28H29N2O4- and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.

Molecular Properties

Compound Name2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
PubChem CID23355304
Molecular FormulaC28H29N2O4-
Molecular Weight457.55 g/mol
Exact Mass457.21
IUPAC Name2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCN(CC1CCc2c(cccc2OCC(=O)[O-])C1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2O4/c1-30(18-20-15-16-24-23(17-20)13-8-14-25(24)34-19-26(31)32)28(33)29-27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,20,27H,15-19H2,1H3,(H,29,33)(H,31,32)/p-1
InChIKeyYEDWAGOZOURYLI-UHFFFAOYSA-M
XLogP3.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[6-[[benzhydrylcarbamoyl(methyl)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-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355363
2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 67710383
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
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
2-[[6-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19004218
sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 139899873
2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 10718466
methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 139633005
2-[[6-[2-[[2-(N-benzylanilino)acetyl]-methylamino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 15230242

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The IUPAC name of 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (CID 23355304) is 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.
What is the SMILES notation for 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The canonical SMILES for 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is CN(CC1CCc2c(cccc2OCC(=O)[O-])C1)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The InChIKey is YEDWAGOZOURYLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30N2O4/c1-30(18-20-15-16-24-23(17-20)13-8-14-25(24)34-19-26(31)32)28(33)29-27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,20,27H,15-19H2,1H3,(H,29,33)(H,31,32)/p-1.
What are the key properties of 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate has a molecular weight of 457.55 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is sourced from PubChem (CID 23355304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).