1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C18H26N2O2 — CID 119544944

IUPAC1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCNCC1CCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H26N2O2/c1-14-3-5-16(6-4-14)17(21)7-8-18(22)20-11-9-15(10-12-20)13-19-2/h3-6,15,19H,7-13H2,1-2H3
InChIKeyGLNFQGPCNWYMNU-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.42
Rot. Bonds6

About 1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 119544944) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID119544944
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCNCC1CCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H26N2O2/c1-14-3-5-16(6-4-14)17(21)7-8-18(22)20-11-9-15(10-12-20)13-19-2/h3-6,15,19H,7-13H2,1-2H3
InChIKeyGLNFQGPCNWYMNU-UHFFFAOYSA-N
XLogP2.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.42
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;hydrochloride
CID 119544943
1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119545582
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 119646425
1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119544950
1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione
CID 110304847
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
N-[1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidin-4-yl]propanamide
CID 108556085
1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 55465062
3-methoxy-N-[1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidin-4-yl]propanamide
CID 108556176
1-[4-(2-methoxyacetyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535244
[2-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 119544374
4-(methylaminomethyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 63248764

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 119544944) is 1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is CNCC1CCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is GLNFQGPCNWYMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-14-3-5-16(6-4-14)17(21)7-8-18(22)20-11-9-15(10-12-20)13-19-2/h3-6,15,19H,7-13H2,1-2H3.
What are the key properties of 1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 302.42 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 119544944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).