1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one

C20H27NO — CID 57005332

IUPAC1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one
SMILESCC1CC(C)CN(C(=O)C=CCCC=Cc2ccccc2)C1
InChIInChI=1S/C20H27NO/c1-17-14-18(2)16-21(15-17)20(22)13-9-4-3-6-10-19-11-7-5-8-12-19/h5-13,17-18H,3-4,14-16H2,1-2H3
InChIKeyDQPOSBXTZRCXFF-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.54
Rot. Bonds5

About 1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one

1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one (PubChem CID 57005332) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one
PubChem CID57005332
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one
SMILESCC1CC(C)CN(C(=O)C=CCCC=Cc2ccccc2)C1
InChIInChI=1S/C20H27NO/c1-17-14-18(2)16-21(15-17)20(22)13-9-4-3-6-10-19-11-7-5-8-12-19/h5-13,17-18H,3-4,14-16H2,1-2H3
InChIKeyDQPOSBXTZRCXFF-UHFFFAOYSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride
CID 88613948
(2E,6Z)-7-phenylhepta-2,6-dienamide
CID 70372296
3,5-dimethyl-N-[(E)-2-phenylethenyl]piperidine-1-carboxamide
CID 108903218
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6011595
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24654413
(2Z,4E)-1-(3-methylpiperidin-1-yl)-5-phenylpenta-2,4-dien-1-one
CID 24842724
4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid
CID 3632735
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
CID 108942741
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 7322462

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one (CID 57005332) is 1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one is CC1CC(C)CN(C(=O)C=CCCC=Cc2ccccc2)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one?
The InChIKey is DQPOSBXTZRCXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-17-14-18(2)16-21(15-17)20(22)13-9-4-3-6-10-19-11-7-5-8-12-19/h5-13,17-18H,3-4,14-16H2,1-2H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one?
1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one has a molecular weight of 297.44 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one is sourced from PubChem (CID 57005332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).