(E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal

C13H22N2O3 — CID 146396292

IUPAC(E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal
SMILESCN(C/C=C/C=O)CC(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H22N2O3/c1-14(6-2-3-8-16)10-13(18)15-7-4-5-12(9-15)11-17/h2-3,8,12,17H,4-7,9-11H2,1H3/b3-2+
InChIKeyCNSDMKUCMCESKD-NSCUHMNNSA-N
MW254.33 g/mol
LogP-0.10
Rot. Bonds6

About (E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal

(E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal (PubChem CID 146396292) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal.

Molecular Properties

Compound Name(E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal
PubChem CID146396292
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal
SMILESCN(C/C=C/C=O)CC(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H22N2O3/c1-14(6-2-3-8-16)10-13(18)15-7-4-5-12(9-15)11-17/h2-3,8,12,17H,4-7,9-11H2,1H3/b3-2+
InChIKeyCNSDMKUCMCESKD-NSCUHMNNSA-N
XLogP-0.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal?
The IUPAC name of (E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal (CID 146396292) is (E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal.
What is the SMILES notation for (E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal?
The canonical SMILES for (E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal is CN(C/C=C/C=O)CC(=O)N1CCCC(CO)C1.
What is the InChIKey of (E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal?
The InChIKey is CNSDMKUCMCESKD-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-14(6-2-3-8-16)10-13(18)15-7-4-5-12(9-15)11-17/h2-3,8,12,17H,4-7,9-11H2,1H3/b3-2+.
What are the key properties of (E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal?
(E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal has a molecular weight of 254.33 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]but-2-enal is sourced from PubChem (CID 146396292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).