1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C25H31NO3 — CID 55465062

IUPAC1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCOc1ccc(CCC2CCN(C(=O)CCC(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C25H31NO3/c1-19-3-9-22(10-4-19)24(27)13-14-25(28)26-17-15-21(16-18-26)6-5-20-7-11-23(29-2)12-8-20/h3-4,7-12,21H,5-6,13-18H2,1-2H3
InChIKeyXYDQETFCUWYNIO-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.84
Rot. Bonds8

About 1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 55465062) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID55465062
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCOc1ccc(CCC2CCN(C(=O)CCC(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C25H31NO3/c1-19-3-9-22(10-4-19)24(27)13-14-25(28)26-17-15-21(16-18-26)6-5-20-7-11-23(29-2)12-8-20/h3-4,7-12,21H,5-6,13-18H2,1-2H3
InChIKeyXYDQETFCUWYNIO-UHFFFAOYSA-N
XLogP4.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 119544944
1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110356972
1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride
CID 119544943
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 119646425
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 55465695
3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
2-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]phenoxy]acetamide
CID 17409629

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 55465062) is 1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is COc1ccc(CCC2CCN(C(=O)CCC(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is XYDQETFCUWYNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-19-3-9-22(10-4-19)24(27)13-14-25(28)26-17-15-21(16-18-26)6-5-20-7-11-23(29-2)12-8-20/h3-4,7-12,21H,5-6,13-18H2,1-2H3.
What are the key properties of 1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 393.53 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 55465062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).