[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C22H30N2O4 — CID 46607280

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C22H30N2O4/c1-23(2)19-9-7-15(8-10-19)13-24(3)20(25)14-28-22(27)18-11-16-5-4-6-17(12-18)21(16)26/h7-10,16-18H,4-6,11-14H2,1-3H3
InChIKeyOUSMWXDPDLALBS-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.65
Rot. Bonds6

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 46607280) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID46607280
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C22H30N2O4/c1-23(2)19-9-7-15(8-10-19)13-24(3)20(25)14-28-22(27)18-11-16-5-4-6-17(12-18)21(16)26/h7-10,16-18H,4-6,11-14H2,1-3H3
InChIKeyOUSMWXDPDLALBS-UHFFFAOYSA-N
XLogP2.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[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-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187028
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 25353888
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 9017817
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 43032658
[3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42971408
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50938532
[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7488794
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845193
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 60672644
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937572
2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504869

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 46607280) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)C1CC2CCCC(C1)C2=O.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is OUSMWXDPDLALBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-23(2)19-9-7-15(8-10-19)13-24(3)20(25)14-28-22(27)18-11-16-5-4-6-17(12-18)21(16)26/h7-10,16-18H,4-6,11-14H2,1-3H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 46607280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).