2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate

C18H28N2O8 — CID 14254240

IUPAC2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C14H22N2O2.C4H6O6/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;5-1(3(7)8)2(6)4(9)10/h7-11H,6H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGWHQHAUAXRMMOT-UHFFFAOYSA-N
MW400.43 g/mol
LogP0.64
Rot. Bonds7

About 2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate

2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate (PubChem CID 14254240) has the molecular formula C18H28N2O8 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
PubChem CID14254240
Molecular FormulaC18H28N2O8
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C14H22N2O2.C4H6O6/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;5-1(3(7)8)2(6)4(9)10/h7-11H,6H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGWHQHAUAXRMMOT-UHFFFAOYSA-N
XLogP0.64
TPSA147.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate;hydron
CID 23160019
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 10777494
[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride
CID 171391643
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
[3-[(1R)-1-(dimethylamino)ethyl]phenyl] acetate
CID 59825274
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate
CID 169437716
2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid
CID 146474491
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-cyclohexylpropan-2-yl)-N-methylcarbamate
CID 74428300
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate
CID 72806893
(3-propan-2-ylphenyl) N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59994554
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate
CID 25175645
[3-[1-(dimethylamino)ethyl]phenyl] N-prop-2-enylcarbamate
CID 23037475

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate (CID 14254240) is 2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate is CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate?
The InChIKey is GWHQHAUAXRMMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2.C4H6O6/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;5-1(3(7)8)2(6)4(9)10/h7-11H,6H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate?
2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate has a molecular weight of 400.43 g/mol, XLogP of 0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 14254240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).