[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C23H30N2O5 — CID 25353888

IUPAC[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c1
InChIInChI=1S/C23H30N2O5/c1-14-7-8-15(2)19(9-14)24-20(26)12-25(3)21(27)13-30-23(29)18-10-16-5-4-6-17(11-18)22(16)28/h7-9,16-18H,4-6,10-13H2,1-3H3,(H,24,26)/t16-,17+,18?
InChIKeyZHQLDGDBNRDZNL-JWTNVVGKSA-N
MW414.50 g/mol
LogP2.64
Rot. Bonds6

About [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 25353888) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID25353888
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c1
InChIInChI=1S/C23H30N2O5/c1-14-7-8-15(2)19(9-14)24-20(26)12-25(3)21(27)13-30-23(29)18-10-16-5-4-6-17(11-18)22(16)28/h7-9,16-18H,4-6,10-13H2,1-3H3,(H,24,26)/t16-,17+,18?
InChIKeyZHQLDGDBNRDZNL-JWTNVVGKSA-N
XLogP2.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937619
(1R,5S)-N-(2,5-dimethylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 8702374
[2-(2,5-dimethylphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187050
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863239
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010013
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717375
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 7861654
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7622965
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554022
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8847881
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569068
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604094

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 25353888) is [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is Cc1ccc(C)c(NC(=O)CN(C)C(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c1.
What is the InChIKey of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is ZHQLDGDBNRDZNL-JWTNVVGKSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-14-7-8-15(2)19(9-14)24-20(26)12-25(3)21(27)13-30-23(29)18-10-16-5-4-6-17(11-18)22(16)28/h7-9,16-18H,4-6,10-13H2,1-3H3,(H,24,26)/t16-,17+,18?.
What are the key properties of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 25353888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).