(2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide

C40H51N3O10 — CID 69142040

IUPAC(2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCCCN(CC1CCN(C(=O)N(C)C)CC1)C(C)Cc1ccc(OC)cc1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C22H37N3O2.C18H14O8/c1-6-13-25(18(2)16-19-7-9-21(27-5)10-8-19)17-20-11-14-24(15-12-20)22(26)23(3)4;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h7-10,18,20H,6,11-17H2,1-5H3;1-10,13-14H,(H,19,20)(H,21,22)/t;13-,14-/m.1/s1
InChIKeyKRKOJDVJJOICFD-YOAVLPSOSA-N
MW733.86 g/mol
LogP5.34
Rot. Bonds15

About (2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide

(2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 69142040) has the molecular formula C40H51N3O10 and a molecular weight of 733.86 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID69142040
Molecular FormulaC40H51N3O10
Molecular Weight733.86 g/mol
Exact Mass733.36
IUPAC Name(2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCCCN(CC1CCN(C(=O)N(C)C)CC1)C(C)Cc1ccc(OC)cc1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C22H37N3O2.C18H14O8/c1-6-13-25(18(2)16-19-7-9-21(27-5)10-8-19)17-20-11-14-24(15-12-20)22(26)23(3)4;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h7-10,18,20H,6,11-17H2,1-5H3;1-10,13-14H,(H,19,20)(H,21,22)/t;13-,14-/m.1/s1
InChIKeyKRKOJDVJJOICFD-YOAVLPSOSA-N
XLogP5.34
TPSA163.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.86
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 18352834
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate
CID 69143275
[4-[[1-[4-(dimethylamino)phenyl]propan-2-yl-propylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 15546289
[4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate
CID 18637059
N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 18352870
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one
CID 19872439
ethane;1-[4-[[methyl(1-phenylpropan-2-yl)amino]methyl]piperidin-1-yl]ethanone
CID 90770756
morpholin-4-yl-[4-[[1-(3-nitrophenyl)propan-2-yl-propylamino]methyl]piperidin-1-yl]methanone
CID 18352913
4-methoxy-N-[3-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-pentylamino]propyl]phenyl]benzamide
CID 18352959
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 19872420
N-[4-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]morpholine-4-carboxamide;hydrochloride
CID 18352743

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide (CID 69142040) is (2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide is CCCN(CC1CCN(C(=O)N(C)C)CC1)C(C)Cc1ccc(OC)cc1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is KRKOJDVJJOICFD-YOAVLPSOSA-N. The full InChI is InChI=1S/C22H37N3O2.C18H14O8/c1-6-13-25(18(2)16-19-7-9-21(27-5)10-8-19)17-20-11-14-24(15-12-20)22(26)23(3)4;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h7-10,18,20H,6,11-17H2,1-5H3;1-10,13-14H,(H,19,20)(H,21,22)/t;13-,14-/m.1/s1.
What are the key properties of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide?
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 733.86 g/mol, XLogP of 5.34, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 69142040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).