(E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one

C19H27NO — CID 887002

IUPAC(E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H27NO/c1-15-11-13-20(14-12-15)18(21)10-7-16-5-8-17(9-6-16)19(2,3)4/h5-10,15H,11-14H2,1-4H3/b10-7+
InChIKeyWYTQQQWQTMETPB-JXMROGBWSA-N
MW285.43 g/mol
LogP4.26
Rot. Bonds2

About (E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 887002) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID887002
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H27NO/c1-15-11-13-20(14-12-15)18(21)10-7-16-5-8-17(9-6-16)19(2,3)4/h5-10,15H,11-14H2,1-4H3/b10-7+
InChIKeyWYTQQQWQTMETPB-JXMROGBWSA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one (CID 887002) is (E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one is CC1CCN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is WYTQQQWQTMETPB-JXMROGBWSA-N. The full InChI is InChI=1S/C19H27NO/c1-15-11-13-20(14-12-15)18(21)10-7-16-5-8-17(9-6-16)19(2,3)4/h5-10,15H,11-14H2,1-4H3/b10-7+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 285.43 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 887002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).