(E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one

C16H30N2O2 — CID 122151526

IUPAC(E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one
SMILESCC/C(C)=C/C(=O)N1CCC(OCCCN(C)C)CC1
InChIInChI=1S/C16H30N2O2/c1-5-14(2)13-16(19)18-10-7-15(8-11-18)20-12-6-9-17(3)4/h13,15H,5-12H2,1-4H3/b14-13+
InChIKeyPSPUKPQERQMIJU-BUHFOSPRSA-N
MW282.43 g/mol
LogP2.30
Rot. Bonds7

About (E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one

(E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one (PubChem CID 122151526) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one
PubChem CID122151526
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name(E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one
SMILESCC/C(C)=C/C(=O)N1CCC(OCCCN(C)C)CC1
InChIInChI=1S/C16H30N2O2/c1-5-14(2)13-16(19)18-10-7-15(8-11-18)20-12-6-9-17(3)4/h13,15H,5-12H2,1-4H3/b14-13+
InChIKeyPSPUKPQERQMIJU-BUHFOSPRSA-N
XLogP2.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[1-(2-methylpropyl)piperidin-4-yl]oxypropan-1-amine
CID 169214901
1-(4-butoxypiperidin-1-yl)propan-1-one
CID 156794583
4-butoxypiperidine-1-carboxylic acid
CID 69380286
2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone
CID 122134713
3-[1-[2-(dimethylamino)ethylcarbamoyl]piperidin-4-yl]oxypropanoic acid
CID 63875054
[4-[5-(dimethylamino)pentoxy]cyclohexyl]-methylcarbamic acid
CID 22567642
4-propoxypiperidine-1-carbothioic S-acid
CID 169214588
1-[4-(2-pentoxyethoxy)piperidin-1-yl]propan-1-one
CID 164557491
1-[4-(2-ethoxyethoxy)piperidin-1-yl]propan-1-one
CID 60775999
1-[1-(2-oxopropyl)piperidin-4-yl]oxybutan-2-one
CID 176576307
N-[4-[3-(dimethylamino)propoxy]cyclohexylidene]hydroxylamine
CID 114525515
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-propoxypropan-1-one
CID 79736848

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one (CID 122151526) is (E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one is CC/C(C)=C/C(=O)N1CCC(OCCCN(C)C)CC1.
What is the InChIKey of (E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one?
The InChIKey is PSPUKPQERQMIJU-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-5-14(2)13-16(19)18-10-7-15(8-11-18)20-12-6-9-17(3)4/h13,15H,5-12H2,1-4H3/b14-13+.
What are the key properties of (E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one?
(E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one has a molecular weight of 282.43 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]-3-methylpent-2-en-1-one is sourced from PubChem (CID 122151526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).