1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione

C17H23NO3 — CID 121091399

IUPAC1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOCC1CCN(C(=O)CCC(=O)c2ccccc2)CC1
InChIInChI=1S/C17H23NO3/c1-21-13-14-9-11-18(12-10-14)17(20)8-7-16(19)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
InChIKeyHHMGEEQRPVDXBX-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.53
Rot. Bonds6

About 1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione

1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 121091399) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID121091399
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOCC1CCN(C(=O)CCC(=O)c2ccccc2)CC1
InChIInChI=1S/C17H23NO3/c1-21-13-14-9-11-18(12-10-14)17(20)8-7-16(19)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
InChIKeyHHMGEEQRPVDXBX-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 63978619
tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 47089866
1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione
CID 110416061
phenyl 4-(methoxymethyl)piperidine-1-carboxylate
CID 63999252
benzoic acid;methoxymethylcyclohexane
CID 175415905
4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129370989
1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 119544944
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-phenylbutane-1,4-dione
CID 120816946
1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)butane-1,4-dione
CID 91004491
1-phenyl-4-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione
CID 90492814
1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride
CID 119544943

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione (CID 121091399) is 1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione is COCC1CCN(C(=O)CCC(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is HHMGEEQRPVDXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-21-13-14-9-11-18(12-10-14)17(20)8-7-16(19)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3.
What are the key properties of 1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 289.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 121091399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).