1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one

C27H30N2O — CID 58335434

IUPAC1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one
SMILESCc1cc(-c2ccc(CC(=O)C(C)c3ccc(N4CCCCC4)cc3)cc2)ccn1
InChIInChI=1S/C27H30N2O/c1-20-18-25(14-15-28-20)24-8-6-22(7-9-24)19-27(30)21(2)23-10-12-26(13-11-23)29-16-4-3-5-17-29/h6-15,18,21H,3-5,16-17,19H2,1-2H3
InChIKeyZMWCCNZSAMKLJK-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.96
Rot. Bonds6

About 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one

1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one (PubChem CID 58335434) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one.

Molecular Properties

Compound Name1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one
PubChem CID58335434
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one
SMILESCc1cc(-c2ccc(CC(=O)C(C)c3ccc(N4CCCCC4)cc3)cc2)ccn1
InChIInChI=1S/C27H30N2O/c1-20-18-25(14-15-28-20)24-8-6-22(7-9-24)19-27(30)21(2)23-10-12-26(13-11-23)29-16-4-3-5-17-29/h6-15,18,21H,3-5,16-17,19H2,1-2H3
InChIKeyZMWCCNZSAMKLJK-UHFFFAOYSA-N
XLogP5.96
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.96
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-(2-methyl-4-pyridinyl)phenyl]-3-[4-(4-morpholin-4-ylphenyl)-2-pyridinyl]butan-2-one
CID 58335441
methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 58447725
(2R)-N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-(4-morpholin-4-ylphenyl)phenyl]propanamide
CID 67308603
4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
CID 10570930
N-[4-(2-methyl-4-pyridinyl)phenyl]-2-(4-nitrophenyl)propanamide
CID 67308595
2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[5-(3-oxopiperazin-1-yl)-2-pyridinyl]acetamide
CID 58447755
methyl 2-[1-[4-(2-methyl-4-pyridinyl)phenyl]azetidin-3-yl]acetate
CID 172578240
5-fluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]-4-phenylpentan-2-one
CID 58267215
4-(furan-2-yl)-1-[4-(2-methyl-4-pyridinyl)phenyl]pentan-2-one
CID 58267209
4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 151627782
N-[4-(azepan-1-yl)phenyl]-2-(4-methylphenyl)acetamide
CID 112985752
1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one
CID 58267060

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one?
The IUPAC name of 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one (CID 58335434) is 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one.
What is the SMILES notation for 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one?
The canonical SMILES for 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one is Cc1cc(-c2ccc(CC(=O)C(C)c3ccc(N4CCCCC4)cc3)cc2)ccn1.
What is the InChIKey of 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one?
The InChIKey is ZMWCCNZSAMKLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c1-20-18-25(14-15-28-20)24-8-6-22(7-9-24)19-27(30)21(2)23-10-12-26(13-11-23)29-16-4-3-5-17-29/h6-15,18,21H,3-5,16-17,19H2,1-2H3.
What are the key properties of 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one?
1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one has a molecular weight of 398.55 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(4-piperidin-1-ylphenyl)butan-2-one is sourced from PubChem (CID 58335434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).