(3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one

C19H27NO — CID 110539265

IUPAC(3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H27NO/c1-5-11-20-12-10-18(21)16(14-20)13-15-6-8-17(9-7-15)19(2,3)4/h6-9,13H,5,10-12,14H2,1-4H3/b16-13+
InChIKeyJNHANGRHCBNESJ-DTQAZKPQSA-N
MW285.43 g/mol
LogP4.05
Rot. Bonds3

About (3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one

(3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one (PubChem CID 110539265) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one
PubChem CID110539265
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H27NO/c1-5-11-20-12-10-18(21)16(14-20)13-15-6-8-17(9-7-15)19(2,3)4/h6-9,13H,5,10-12,14H2,1-4H3/b16-13+
InChIKeyJNHANGRHCBNESJ-DTQAZKPQSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.05
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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Related Compounds

(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one
CID 110540554
(3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
CID 110538571
(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 86581647
(3E)-3-[(2,6-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 110538697
(3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 110539824
(3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one
CID 110538213
2-[(4-tert-butylphenyl)methylidene]cyclohexan-1-one
CID 72644283
(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537029
(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110532361
(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one
CID 110539420
(3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one
CID 110539390
(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537438

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one?
The IUPAC name of (3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one (CID 110539265) is (3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one is CCCN1CCC(=O)/C(=C/c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of (3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one?
The InChIKey is JNHANGRHCBNESJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H27NO/c1-5-11-20-12-10-18(21)16(14-20)13-15-6-8-17(9-7-15)19(2,3)4/h6-9,13H,5,10-12,14H2,1-4H3/b16-13+.
What are the key properties of (3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one?
(3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one has a molecular weight of 285.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 110539265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).