1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one

C13H22N2O — CID 134406593

IUPAC1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC/C(=C\C=C(\C)NC)C1
InChIInChI=1S/C13H22N2O/c1-4-13(16)15-9-5-6-12(10-15)8-7-11(2)14-3/h7-8,14H,4-6,9-10H2,1-3H3/b11-7-,12-8+
InChIKeyONHLSSWMWQFKBK-NTLHZVPKSA-N
MW222.33 g/mol
LogP2.07
Rot. Bonds3

About 1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one

1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one (PubChem CID 134406593) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one
PubChem CID134406593
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC/C(=C\C=C(\C)NC)C1
InChIInChI=1S/C13H22N2O/c1-4-13(16)15-9-5-6-12(10-15)8-7-11(2)14-3/h7-8,14H,4-6,9-10H2,1-3H3/b11-7-,12-8+
InChIKeyONHLSSWMWQFKBK-NTLHZVPKSA-N
XLogP2.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one (CID 134406593) is 1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC/C(=C\C=C(\C)NC)C1.
What is the InChIKey of 1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one?
The InChIKey is ONHLSSWMWQFKBK-NTLHZVPKSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-13(16)15-9-5-6-12(10-15)8-7-11(2)14-3/h7-8,14H,4-6,9-10H2,1-3H3/b11-7-,12-8+.
What are the key properties of 1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one?
1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-[(Z)-3-(methylamino)but-2-enylidene]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 134406593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).