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

C31H50N2O14 — CID 3041643

IUPAC[1-[3-(diethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)
SMILESCCC(=O)OC1(c2ccccc2)CC(C)N(CCCN(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/C23H38N2O2.2C4H6O6/c1-6-22(26)27-23(21-13-10-9-11-14-21)17-20(5)25(18-19(23)4)16-12-15-24(7-2)8-3;2*5-1(3(7)8)2(6)4(9)10/h9-11,13-14,19-20H,6-8,12,15-18H2,1-5H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.00/s1
InChIKeyILXNJCIMPUTTOP-ZYYAQZALSA-N
MW674.74 g/mol
LogP0.05
Rot. Bonds15

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

[1-[3-(diethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid) (PubChem CID 3041643) has the molecular formula C31H50N2O14 and a molecular weight of 674.74 g/mol. Its IUPAC name is [1-[3-(diethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid).

Molecular Properties

Compound Name[1-[3-(diethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)
PubChem CID3041643
Molecular FormulaC31H50N2O14
Molecular Weight674.74 g/mol
Exact Mass674.33
IUPAC Name[1-[3-(diethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)
SMILESCCC(=O)OC1(c2ccccc2)CC(C)N(CCCN(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/C23H38N2O2.2C4H6O6/c1-6-22(26)27-23(21-13-10-9-11-14-21)17-20(5)25(18-19(23)4)16-12-15-24(7-2)8-3;2*5-1(3(7)8)2(6)4(9)10/h9-11,13-14,19-20H,6-8,12,15-18H2,1-5H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.00/s1
InChIKeyILXNJCIMPUTTOP-ZYYAQZALSA-N
XLogP0.05
TPSA262.90 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 50.05
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-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)?
The IUPAC name of [1-[3-(diethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid) (CID 3041643) is [1-[3-(diethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid).
What is the SMILES notation for [1-[3-(diethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)?
The canonical SMILES for [1-[3-(diethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid) is CCC(=O)OC1(c2ccccc2)CC(C)N(CCCN(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-[3-(diethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)?
The InChIKey is ILXNJCIMPUTTOP-ZYYAQZALSA-N. The full InChI is InChI=1S/C23H38N2O2.2C4H6O6/c1-6-22(26)27-23(21-13-10-9-11-14-21)17-20(5)25(18-19(23)4)16-12-15-24(7-2)8-3;2*5-1(3(7)8)2(6)4(9)10/h9-11,13-14,19-20H,6-8,12,15-18H2,1-5H3;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-[3-(diethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid)?
[1-[3-(diethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid) has a molecular weight of 674.74 g/mol, XLogP of 0.05, 15 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-dimethyl-4-phenylpiperidin-4-yl] propanoate;bis((2S,3S)-2,3-dihydroxybutanedioic acid) is sourced from PubChem (CID 3041643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).