(E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one

C18H34N2O — CID 169182809

IUPAC(E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one
SMILESCCC1(C(C)C(C)C)CCCN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C18H34N2O/c1-7-18(16(4)15(2)3)11-9-13-20(14-18)17(21)10-8-12-19(5)6/h8,10,15-16H,7,9,11-14H2,1-6H3/b10-8+
InChIKeyZQHGKQRYAIUGIP-CSKARUKUSA-N
MW294.48 g/mol
LogP3.42
Rot. Bonds6

About (E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one (PubChem CID 169182809) has the molecular formula C18H34N2O and a molecular weight of 294.48 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one
PubChem CID169182809
Molecular FormulaC18H34N2O
Molecular Weight294.48 g/mol
Exact Mass294.27
IUPAC Name(E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one
SMILESCCC1(C(C)C(C)C)CCCN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C18H34N2O/c1-7-18(16(4)15(2)3)11-9-13-20(14-18)17(21)10-8-12-19(5)6/h8,10,15-16H,7,9,11-14H2,1-6H3/b10-8+
InChIKeyZQHGKQRYAIUGIP-CSKARUKUSA-N
XLogP3.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one (CID 169182809) is (E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one is CCC1(C(C)C(C)C)CCCN(C(=O)/C=C/CN(C)C)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is ZQHGKQRYAIUGIP-CSKARUKUSA-N. The full InChI is InChI=1S/C18H34N2O/c1-7-18(16(4)15(2)3)11-9-13-20(14-18)17(21)10-8-12-19(5)6/h8,10,15-16H,7,9,11-14H2,1-6H3/b10-8+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 294.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 169182809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).