[1-[2-(diethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)

C30H48N2O14 — CID 3041633

IUPAC[1-[2-(diethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)
SMILESCCC(=O)OC1(c2ccccc2)CC(C)N(CCN(CC)CC)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/C22H36N2O2.2C4H6O6/c1-6-21(25)26-22(20-12-10-9-11-13-20)16-19(5)24(17-18(22)4)15-14-23(7-2)8-3;2*5-1(3(7)8)2(6)4(9)10/h9-13,18-19H,6-8,14-17H2,1-5H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.00/s1
InChIKeySOKRWKCPCFUCOM-ZYYAQZALSA-N
MW660.71 g/mol
LogP-0.34
Rot. Bonds14

About [1-[2-(diethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)

[1-[2-(diethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid) (PubChem CID 3041633) has the molecular formula C30H48N2O14 and a molecular weight of 660.71 g/mol. Its IUPAC name is [1-[2-(diethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid).

Molecular Properties

Compound Name[1-[2-(diethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)
PubChem CID3041633
Molecular FormulaC30H48N2O14
Molecular Weight660.71 g/mol
Exact Mass660.31
IUPAC Name[1-[2-(diethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)
SMILESCCC(=O)OC1(c2ccccc2)CC(C)N(CCN(CC)CC)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/C22H36N2O2.2C4H6O6/c1-6-21(25)26-22(20-12-10-9-11-13-20)16-19(5)24(17-18(22)4)15-14-23(7-2)8-3;2*5-1(3(7)8)2(6)4(9)10/h9-13,18-19H,6-8,14-17H2,1-5H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.00/s1
InChIKeySOKRWKCPCFUCOM-ZYYAQZALSA-N
XLogP-0.34
TPSA262.90 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.71
LogP ≤ 5-0.34
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-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)?
The IUPAC name of [1-[2-(diethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid) (CID 3041633) is [1-[2-(diethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid).
What is the SMILES notation for [1-[2-(diethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)?
The canonical SMILES for [1-[2-(diethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid) is CCC(=O)OC1(c2ccccc2)CC(C)N(CCN(CC)CC)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-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)?
The InChIKey is SOKRWKCPCFUCOM-ZYYAQZALSA-N. The full InChI is InChI=1S/C22H36N2O2.2C4H6O6/c1-6-21(25)26-22(20-12-10-9-11-13-20)16-19(5)24(17-18(22)4)15-14-23(7-2)8-3;2*5-1(3(7)8)2(6)4(9)10/h9-13,18-19H,6-8,14-17H2,1-5H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.00/s1.
What are the key properties of [1-[2-(diethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)?
[1-[2-(diethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid) has a molecular weight of 660.71 g/mol, XLogP of -0.34, 14 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-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid) is sourced from PubChem (CID 3041633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).