1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione

C23H26ClNO3 — CID 110607769

IUPAC1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione
SMILESCOC(c1ccccc1)C1CCN(C(=O)CCC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C23H26ClNO3/c1-28-23(17-7-3-2-4-8-17)18-13-15-25(16-14-18)22(27)12-11-21(26)19-9-5-6-10-20(19)24/h2-10,18,23H,11-16H2,1H3
InChIKeyPWJPDGUPHMEYRA-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.93
Rot. Bonds7

About 1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione

1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione (PubChem CID 110607769) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione
PubChem CID110607769
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione
SMILESCOC(c1ccccc1)C1CCN(C(=O)CCC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C23H26ClNO3/c1-28-23(17-7-3-2-4-8-17)18-13-15-25(16-14-18)22(27)12-11-21(26)19-9-5-6-10-20(19)24/h2-10,18,23H,11-16H2,1H3
InChIKeyPWJPDGUPHMEYRA-UHFFFAOYSA-N
XLogP4.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butan-1-one
CID 110357762
1-[4-[methoxy(phenyl)methyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110356445
methyl 4-[methoxy(phenyl)methyl]piperidine-1-carboxylate
CID 110357816
1-[4-[methoxy(phenyl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 110357763
1-[4-[methoxy(phenyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110357769
1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 110634386
1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione
CID 110610376
2-(dimethylamino)-1-[4-[methoxy(phenyl)methyl]piperidin-1-yl]-2-phenylethanone
CID 110607741
[4-[methoxy(phenyl)methyl]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110357823
1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione
CID 134023990
furan-2-yl-[4-[methoxy(phenyl)methyl]piperidin-1-yl]methanone
CID 110357772
ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 110676268

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione (CID 110607769) is 1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione is COC(c1ccccc1)C1CCN(C(=O)CCC(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione?
The InChIKey is PWJPDGUPHMEYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-28-23(17-7-3-2-4-8-17)18-13-15-25(16-14-18)22(27)12-11-21(26)19-9-5-6-10-20(19)24/h2-10,18,23H,11-16H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione?
1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione has a molecular weight of 399.92 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110607769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).