4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride

C14H25ClN2O5 — CID 90411125

IUPAC4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)OCCN1CCOC(CN(C)C)C1.Cl
InChIInChI=1S/C14H24N2O5.ClH/c1-15(2)10-12-11-16(6-8-20-12)7-9-21-14(18)5-4-13(17)19-3;/h4-5,12H,6-11H2,1-3H3;1H/b5-4+;
InChIKeyUVPGJJCZNUTEDA-FXRZFVDSSA-N
MW336.82 g/mol
LogP-0.06
Rot. Bonds7

About 4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride

4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride (PubChem CID 90411125) has the molecular formula C14H25ClN2O5 and a molecular weight of 336.82 g/mol. Its IUPAC name is 4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride.

Molecular Properties

Compound Name4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride
PubChem CID90411125
Molecular FormulaC14H25ClN2O5
Molecular Weight336.82 g/mol
Exact Mass336.15
IUPAC Name4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)OCCN1CCOC(CN(C)C)C1.Cl
InChIInChI=1S/C14H24N2O5.ClH/c1-15(2)10-12-11-16(6-8-20-12)7-9-21-14(18)5-4-13(17)19-3;/h4-5,12H,6-11H2,1-3H3;1H/b5-4+;
InChIKeyUVPGJJCZNUTEDA-FXRZFVDSSA-N
XLogP-0.06
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride with MolForge

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Related Compounds

ethyl (2E)-4-(morpholin-4-yl)but-2-enoate
CID 80346587
Ethyl-4-morpholinobut-2-enoate
CID 129771186
Fumaric acid, di(2-(diethylamino)ethyl) ester
CID 91698957
1,4-Piperazinediethanol, dicrotonate (ester), dihydrochloride
CID 138319434
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 11009740
(E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron
CID 19347546
1-(Morpholin-4-yl)propan-2-yl prop-2-enoate
CID 20659227
2-morpholin-4-ylethyl (E)-but-2-enoate
CID 68306011
(Z)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron
CID 69918130
Methyl 4-morpholin-4-ylbutyl (2E)but-2-ene-1,4-dioate
CID 71660813
Methyl 3-morpholin-4-ylpropyl (2E)but-2-ene-1,4-dioate
CID 71711669
1-O-ethyl 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate
CID 71711735

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride?
The IUPAC name of 4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride (CID 90411125) is 4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride.
What is the SMILES notation for 4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride?
The canonical SMILES for 4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride is COC(=O)/C=C/C(=O)OCCN1CCOC(CN(C)C)C1.Cl.
What is the InChIKey of 4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride?
The InChIKey is UVPGJJCZNUTEDA-FXRZFVDSSA-N. The full InChI is InChI=1S/C14H24N2O5.ClH/c1-15(2)10-12-11-16(6-8-20-12)7-9-21-14(18)5-4-13(17)19-3;/h4-5,12H,6-11H2,1-3H3;1H/b5-4+;.
What are the key properties of 4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride?
4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of -0.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride is sourced from PubChem (CID 90411125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).