[1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)

C28H44N2O14 — CID 3039916

IUPAC[1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)
SMILESCCN(CC)CCN1CC(C)C(OC(=O)c2ccccc2)CC1C.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C20H32N2O2.2C4H6O6/c1-5-21(6-2)12-13-22-15-16(3)19(14-17(22)4)24-20(23)18-10-8-7-9-11-18;2*5-1(3(7)8)2(6)4(9)10/h7-11,16-17,19H,5-6,12-15H2,1-4H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1
InChIKeySAQRRGPJDXRLRL-WBPXWQEISA-N
MW632.66 g/mol
LogP-0.96
Rot. Bonds13

About [1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)

[1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid) (PubChem CID 3039916) has the molecular formula C28H44N2O14 and a molecular weight of 632.66 g/mol. Its IUPAC name is [1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid).

Molecular Properties

Compound Name[1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)
PubChem CID3039916
Molecular FormulaC28H44N2O14
Molecular Weight632.66 g/mol
Exact Mass632.28
IUPAC Name[1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)
SMILESCCN(CC)CCN1CC(C)C(OC(=O)c2ccccc2)CC1C.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C20H32N2O2.2C4H6O6/c1-5-21(6-2)12-13-22-15-16(3)19(14-17(22)4)24-20(23)18-10-8-7-9-11-18;2*5-1(3(7)8)2(6)4(9)10/h7-11,16-17,19H,5-6,12-15H2,1-4H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1
InChIKeySAQRRGPJDXRLRL-WBPXWQEISA-N
XLogP-0.96
TPSA262.90 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.66
LogP ≤ 5-0.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)?
The IUPAC name of [1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid) (CID 3039916) is [1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid).
What is the SMILES notation for [1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)?
The canonical SMILES for [1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid) is CCN(CC)CCN1CC(C)C(OC(=O)c2ccccc2)CC1C.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of [1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)?
The InChIKey is SAQRRGPJDXRLRL-WBPXWQEISA-N. The full InChI is InChI=1S/C20H32N2O2.2C4H6O6/c1-5-21(6-2)12-13-22-15-16(3)19(14-17(22)4)24-20(23)18-10-8-7-9-11-18;2*5-1(3(7)8)2(6)4(9)10/h7-11,16-17,19H,5-6,12-15H2,1-4H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1.
What are the key properties of [1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)?
[1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid) has a molecular weight of 632.66 g/mol, XLogP of -0.96, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(diethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid) is sourced from PubChem (CID 3039916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).