1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione

C24H29NO3 — CID 134023990

IUPAC1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCC(C(O)c3ccccc3)CC2)c1
InChIInChI=1S/C24H29NO3/c1-17-8-9-18(2)21(16-17)22(26)10-11-23(27)25-14-12-20(13-15-25)24(28)19-6-4-3-5-7-19/h3-9,16,20,24,28H,10-15H2,1-2H3
InChIKeyKAICYZKADLXVQL-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.24
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione

1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione (PubChem CID 134023990) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione
PubChem CID134023990
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCC(C(O)c3ccccc3)CC2)c1
InChIInChI=1S/C24H29NO3/c1-17-8-9-18(2)21(16-17)22(26)10-11-23(27)25-14-12-20(13-15-25)24(28)19-6-4-3-5-7-19/h3-9,16,20,24,28H,10-15H2,1-2H3
InChIKeyKAICYZKADLXVQL-UHFFFAOYSA-N
XLogP4.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349394
3-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 86927635
2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 134023893
3-hydroxy-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 142479909
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119544950
N-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 55516839
(2,5-dimethylphenyl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111109349
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 110891683
1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione
CID 134033971
2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 46445731
2-ethoxy-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 95763117

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione (CID 134023990) is 1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione is Cc1ccc(C)c(C(=O)CCC(=O)N2CCC(C(O)c3ccccc3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione?
The InChIKey is KAICYZKADLXVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-17-8-9-18(2)21(16-17)22(26)10-11-23(27)25-14-12-20(13-15-25)24(28)19-6-4-3-5-7-19/h3-9,16,20,24,28H,10-15H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione?
1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione has a molecular weight of 379.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 134023990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).