1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione

C19H28N2O2 — CID 119544950

IUPAC1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
SMILESCNCC1CCN(C(=O)CCC(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C19H28N2O2/c1-14-4-5-15(2)17(12-14)18(22)6-7-19(23)21-10-8-16(9-11-21)13-20-3/h4-5,12,16,20H,6-11,13H2,1-3H3
InChIKeyHQRLJIAKALTQRK-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.72
Rot. Bonds6

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

1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione (PubChem CID 119544950) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
PubChem CID119544950
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
SMILESCNCC1CCN(C(=O)CCC(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C19H28N2O2/c1-14-4-5-15(2)17(12-14)18(22)6-7-19(23)21-10-8-16(9-11-21)13-20-3/h4-5,12,16,20H,6-11,13H2,1-3H3
InChIKeyHQRLJIAKALTQRK-UHFFFAOYSA-N
XLogP2.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 119544944
1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349394
1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride
CID 119544943
1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650462
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
1-(2,5-dimethylphenyl)-4-[3-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119490854
1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
CID 119546617
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide
CID 78803734
1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione
CID 134023990
1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119545582
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 18104419

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione (CID 119544950) is 1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione is CNCC1CCN(C(=O)CCC(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is HQRLJIAKALTQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14-4-5-15(2)17(12-14)18(22)6-7-19(23)21-10-8-16(9-11-21)13-20-3/h4-5,12,16,20H,6-11,13H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione?
1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 316.44 g/mol, XLogP of 2.72, 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-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 119544950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).