(3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one

C26H31NO — CID 134096308

IUPAC(3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one
SMILESCCCc1ccc(/C=C2/CN(C)C/C(=C\c3ccc(CCC)cc3)C2=O)cc1
InChIInChI=1S/C26H31NO/c1-4-6-20-8-12-22(13-9-20)16-24-18-27(3)19-25(26(24)28)17-23-14-10-21(7-5-2)11-15-23/h8-17H,4-7,18-19H2,1-3H3/b24-16-,25-17+
InChIKeyCOMFKDVPVYSYJT-DRPBVWSQSA-N
MW373.54 g/mol
LogP5.57
Rot. Bonds6

About (3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one

(3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one (PubChem CID 134096308) has the molecular formula C26H31NO and a molecular weight of 373.54 g/mol. Its IUPAC name is (3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one
PubChem CID134096308
Molecular FormulaC26H31NO
Molecular Weight373.54 g/mol
Exact Mass373.24
IUPAC Name(3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one
SMILESCCCc1ccc(/C=C2/CN(C)C/C(=C\c3ccc(CCC)cc3)C2=O)cc1
InChIInChI=1S/C26H31NO/c1-4-6-20-8-12-22(13-9-20)16-24-18-27(3)19-25(26(24)28)17-23-14-10-21(7-5-2)11-15-23/h8-17H,4-7,18-19H2,1-3H3/b24-16-,25-17+
InChIKeyCOMFKDVPVYSYJT-DRPBVWSQSA-N
XLogP5.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-3,5-bis[(4-propylphenyl)methylidene]-1-prop-2-ynylpiperidin-4-one
CID 118107894
(3Z,5Z)-3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-methylpiperidin-4-one
CID 2327710
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195
(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 75409675
4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid
CID 92857571
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
(3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride
CID 54602249
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020
3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one
CID 54220002
(5E)-3-(2-aminoethyl)-5-[(4-propylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 90235754
(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 86581647

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one (CID 134096308) is (3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one is CCCc1ccc(/C=C2/CN(C)C/C(=C\c3ccc(CCC)cc3)C2=O)cc1.
What is the InChIKey of (3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one?
The InChIKey is COMFKDVPVYSYJT-DRPBVWSQSA-N. The full InChI is InChI=1S/C26H31NO/c1-4-6-20-8-12-22(13-9-20)16-24-18-27(3)19-25(26(24)28)17-23-14-10-21(7-5-2)11-15-23/h8-17H,4-7,18-19H2,1-3H3/b24-16-,25-17+.
What are the key properties of (3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one?
(3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one has a molecular weight of 373.54 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 134096308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).