methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate

C33H44N2O4 — CID 154683903

IUPACmethyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1cccc(N(CC23CCC(c4ccc(N(C)C)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1
InChIInChI=1S/C33H44N2O4/c1-34(2)27-14-12-26(13-15-27)33-19-16-32(17-20-33,18-21-33)24-35(31(37)25-8-5-4-6-9-25)28-10-7-11-29(22-28)39-23-30(36)38-3/h7,10-15,22,25H,4-6,8-9,16-21,23-24H2,1-3H3
InChIKeyFTTWQXXYSUXMNN-UHFFFAOYSA-N
MW532.73 g/mol
LogP6.51
Rot. Bonds9

About methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate

methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate (PubChem CID 154683903) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate
PubChem CID154683903
Molecular FormulaC33H44N2O4
Molecular Weight532.73 g/mol
Exact Mass532.33
IUPAC Namemethyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1cccc(N(CC23CCC(c4ccc(N(C)C)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1
InChIInChI=1S/C33H44N2O4/c1-34(2)27-14-12-26(13-15-27)33-19-16-32(17-20-33,18-21-33)24-35(31(37)25-8-5-4-6-9-25)28-10-7-11-29(22-28)39-23-30(36)38-3/h7,10-15,22,25H,4-6,8-9,16-21,23-24H2,1-3H3
InChIKeyFTTWQXXYSUXMNN-UHFFFAOYSA-N
XLogP6.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate (CID 154683903) is methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate is COC(=O)COc1cccc(N(CC23CCC(c4ccc(N(C)C)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate?
The InChIKey is FTTWQXXYSUXMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O4/c1-34(2)27-14-12-26(13-15-27)33-19-16-32(17-20-33,18-21-33)24-35(31(37)25-8-5-4-6-9-25)28-10-7-11-29(22-28)39-23-30(36)38-3/h7,10-15,22,25H,4-6,8-9,16-21,23-24H2,1-3H3.
What are the key properties of methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate?
methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate has a molecular weight of 532.73 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate is sourced from PubChem (CID 154683903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).