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

C14H25ClN2O5 — CID 174870284

IUPAC4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride
SMILESCCCOC(=O)/C=C/C(=O)ON1CCOC(CN(C)C)C1.Cl
InChIInChI=1S/C14H24N2O5.ClH/c1-4-8-20-13(17)5-6-14(18)21-16-7-9-19-12(11-16)10-15(2)3;/h5-6,12H,4,7-11H2,1-3H3;1H/b6-5+;
InChIKeyKEQPBFPDAVCEPW-IPZCTEOASA-N
MW336.82 g/mol
LogP0.64
Rot. Bonds7

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

4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride (PubChem CID 174870284) has the molecular formula C14H25ClN2O5 and a molecular weight of 336.82 g/mol. Its IUPAC name is 4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride.

Molecular Properties

Compound Name4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride
PubChem CID174870284
Molecular FormulaC14H25ClN2O5
Molecular Weight336.82 g/mol
Exact Mass336.15
IUPAC Name4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride
SMILESCCCOC(=O)/C=C/C(=O)ON1CCOC(CN(C)C)C1.Cl
InChIInChI=1S/C14H24N2O5.ClH/c1-4-8-20-13(17)5-6-14(18)21-16-7-9-19-12(11-16)10-15(2)3;/h5-6,12H,4,7-11H2,1-3H3;1H/b6-5+;
InChIKeyKEQPBFPDAVCEPW-IPZCTEOASA-N
XLogP0.64
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 ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride?
The IUPAC name of 4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride (CID 174870284) is 4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride.
What is the SMILES notation for 4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride?
The canonical SMILES for 4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride is CCCOC(=O)/C=C/C(=O)ON1CCOC(CN(C)C)C1.Cl.
What is the InChIKey of 4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride?
The InChIKey is KEQPBFPDAVCEPW-IPZCTEOASA-N. The full InChI is InChI=1S/C14H24N2O5.ClH/c1-4-8-20-13(17)5-6-14(18)21-16-7-9-19-12(11-16)10-15(2)3;/h5-6,12H,4,7-11H2,1-3H3;1H/b6-5+;.
What are the key properties of 4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride?
4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of 0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(dimethylamino)methyl]morpholin-4-yl] 1-O-propyl (E)-but-2-enedioate;hydrochloride is sourced from PubChem (CID 174870284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).