diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate

C25H36N2O5 — CID 177460249

IUPACdiethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)N(CCN1[C@H](C)CCC[C@@H]1C)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C25H36N2O5/c1-5-31-24(29)22(25(30)32-6-2)17-23(28)26(18-21-13-8-7-9-14-21)15-16-27-19(3)11-10-12-20(27)4/h7-9,13-14,17,19-20H,5-6,10-12,15-16,18H2,1-4H3/t19-,20+
InChIKeyYTDPTDBNAONCMG-BGYRXZFFSA-N
MW444.57 g/mol
LogP3.33
Rot. Bonds10

About diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate

diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate (PubChem CID 177460249) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate
PubChem CID177460249
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Namediethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)N(CCN1[C@H](C)CCC[C@@H]1C)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C25H36N2O5/c1-5-31-24(29)22(25(30)32-6-2)17-23(28)26(18-21-13-8-7-9-14-21)15-16-27-19(3)11-10-12-20(27)4/h7-9,13-14,17,19-20H,5-6,10-12,15-16,18H2,1-4H3/t19-,20+
InChIKeyYTDPTDBNAONCMG-BGYRXZFFSA-N
XLogP3.33
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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N-benzyl-N-ethylcyclobutanecarboxamide
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(Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
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3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid
CID 70029971
4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one
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ethyl 4-[[2-[benzyl(ethyl)amino]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 108998968
[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
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ethyl 2-[benzyl(cycloheptyl)amino]acetate
CID 82925724

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate (CID 177460249) is diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate is CCOC(=O)C(=CC(=O)N(CCN1[C@H](C)CCC[C@@H]1C)Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate?
The InChIKey is YTDPTDBNAONCMG-BGYRXZFFSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-5-31-24(29)22(25(30)32-6-2)17-23(28)26(18-21-13-8-7-9-14-21)15-16-27-19(3)11-10-12-20(27)4/h7-9,13-14,17,19-20H,5-6,10-12,15-16,18H2,1-4H3/t19-,20+.
What are the key properties of diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate?
diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate has a molecular weight of 444.57 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate is sourced from PubChem (CID 177460249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).