4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one

C27H35NO2 — CID 138492366

IUPAC4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one
SMILESCC(=O)C1CCN(c2ccc(C(C)CCC(=O)c3ccc(C(C)C)cc3)cc2)CC1
InChIInChI=1S/C27H35NO2/c1-19(2)22-6-8-25(9-7-22)27(30)14-5-20(3)23-10-12-26(13-11-23)28-17-15-24(16-18-28)21(4)29/h6-13,19-20,24H,5,14-18H2,1-4H3
InChIKeyZGRHJCOTSGXRMH-UHFFFAOYSA-N
MW405.58 g/mol
LogP6.38
Rot. Bonds8

About 4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one

4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one (PubChem CID 138492366) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is 4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one.

Molecular Properties

Compound Name4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one
PubChem CID138492366
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one
SMILESCC(=O)C1CCN(c2ccc(C(C)CCC(=O)c3ccc(C(C)C)cc3)cc2)CC1
InChIInChI=1S/C27H35NO2/c1-19(2)22-6-8-25(9-7-22)27(30)14-5-20(3)23-10-12-26(13-11-23)28-17-15-24(16-18-28)21(4)29/h6-13,19-20,24H,5,14-18H2,1-4H3
InChIKeyZGRHJCOTSGXRMH-UHFFFAOYSA-N
XLogP6.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-pentan-2-ylphenyl)piperidin-4-ol
CID 166926420
4-methyl-1-(4-propan-2-ylphenyl)pentan-1-one
CID 43625084
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
morpholin-4-yl-[1-(4-propan-2-ylphenyl)piperidin-4-yl]methanone
CID 166901168
4-[4-(4-ethylpiperidin-1-yl)phenyl]-N-formylpentanamide
CID 166947852
4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid
CID 4741691
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 82026436
4-piperidin-1-yl-1-(4-propan-2-ylphenyl)butan-1-one
CID 70436740
1-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidine-2-carboxylic acid
CID 82224047
4-propan-2-yl-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960697
1-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxypiperidin-1-yl]phenyl]ethanone
CID 58747945

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one?
The IUPAC name of 4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one (CID 138492366) is 4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one.
What is the SMILES notation for 4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one?
The canonical SMILES for 4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one is CC(=O)C1CCN(c2ccc(C(C)CCC(=O)c3ccc(C(C)C)cc3)cc2)CC1.
What is the InChIKey of 4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one?
The InChIKey is ZGRHJCOTSGXRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO2/c1-19(2)22-6-8-25(9-7-22)27(30)14-5-20(3)23-10-12-26(13-11-23)28-17-15-24(16-18-28)21(4)29/h6-13,19-20,24H,5,14-18H2,1-4H3.
What are the key properties of 4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one?
4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one has a molecular weight of 405.58 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylpiperidin-1-yl)phenyl]-1-(4-propan-2-ylphenyl)pentan-1-one is sourced from PubChem (CID 138492366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).