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

C29H46N2O14 — CID 3039928

IUPAC[1-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)
SMILESCCN(CC)CCCN1CC(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/C21H34N2O2.2C4H6O6/c1-5-22(6-2)13-10-14-23-16-17(3)20(15-18(23)4)25-21(24)19-11-8-7-9-12-19;2*5-1(3(7)8)2(6)4(9)10/h7-9,11-12,17-18,20H,5-6,10,13-16H2,1-4H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1
InChIKeyBWRIRSDAQABDMW-WBPXWQEISA-N
MW646.69 g/mol
LogP-0.57
Rot. Bonds14

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

[1-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid) (PubChem CID 3039928) has the molecular formula C29H46N2O14 and a molecular weight of 646.69 g/mol. Its IUPAC name is [1-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid).

Molecular Properties

Compound Name[1-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)
PubChem CID3039928
Molecular FormulaC29H46N2O14
Molecular Weight646.69 g/mol
Exact Mass646.29
IUPAC Name[1-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)
SMILESCCN(CC)CCCN1CC(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/C21H34N2O2.2C4H6O6/c1-5-22(6-2)13-10-14-23-16-17(3)20(15-18(23)4)25-21(24)19-11-8-7-9-12-19;2*5-1(3(7)8)2(6)4(9)10/h7-9,11-12,17-18,20H,5-6,10,13-16H2,1-4H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1
InChIKeyBWRIRSDAQABDMW-WBPXWQEISA-N
XLogP-0.57
TPSA262.90 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 5-0.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)?
The IUPAC name of [1-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid) (CID 3039928) is [1-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid).
What is the SMILES notation for [1-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)?
The canonical SMILES for [1-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid) is CCN(CC)CCCN1CC(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-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)?
The InChIKey is BWRIRSDAQABDMW-WBPXWQEISA-N. The full InChI is InChI=1S/C21H34N2O2.2C4H6O6/c1-5-22(6-2)13-10-14-23-16-17(3)20(15-18(23)4)25-21(24)19-11-8-7-9-12-19;2*5-1(3(7)8)2(6)4(9)10/h7-9,11-12,17-18,20H,5-6,10,13-16H2,1-4H3;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-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid)?
[1-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid) has a molecular weight of 646.69 g/mol, XLogP of -0.57, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(diethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate;bis((2R,3R)-2,3-dihydroxybutanedioic acid) is sourced from PubChem (CID 3039928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).