1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate

C18H24N2O4 — CID 174251558

IUPAC1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate
SMILESCN(C)c1ccc(COC(=O)/C=C/C(=O)ON2CCCCC2)cc1
InChIInChI=1S/C18H24N2O4/c1-19(2)16-8-6-15(7-9-16)14-23-17(21)10-11-18(22)24-20-12-4-3-5-13-20/h6-11H,3-5,12-14H2,1-2H3/b11-10+
InChIKeySVLFWOGMVKDJEX-ZHACJKMWSA-N
MW332.40 g/mol
LogP2.30
Rot. Bonds6

About 1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate

1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate (PubChem CID 174251558) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate
PubChem CID174251558
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate
SMILESCN(C)c1ccc(COC(=O)/C=C/C(=O)ON2CCCCC2)cc1
InChIInChI=1S/C18H24N2O4/c1-19(2)16-8-6-15(7-9-16)14-23-17(21)10-11-18(22)24-20-12-4-3-5-13-20/h6-11H,3-5,12-14H2,1-2H3/b11-10+
InChIKeySVLFWOGMVKDJEX-ZHACJKMWSA-N
XLogP2.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate (CID 174251558) is 1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate is CN(C)c1ccc(COC(=O)/C=C/C(=O)ON2CCCCC2)cc1.
What is the InChIKey of 1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate?
The InChIKey is SVLFWOGMVKDJEX-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-19(2)16-8-6-15(7-9-16)14-23-17(21)10-11-18(22)24-20-12-4-3-5-13-20/h6-11H,3-5,12-14H2,1-2H3/b11-10+.
What are the key properties of 1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate?
1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate has a molecular weight of 332.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate is sourced from PubChem (CID 174251558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).