1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione

C23H27NO3 — CID 110416061

IUPAC1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione
SMILESCOc1cccc(C(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H27NO3/c1-27-21-9-5-8-20(17-21)22(25)10-11-23(26)24-14-12-19(13-15-24)16-18-6-3-2-4-7-18/h2-9,17,19H,10-16H2,1H3
InChIKeyBGAALZKKKAKGOF-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.14
Rot. Bonds7

About 1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione

1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione (PubChem CID 110416061) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione
PubChem CID110416061
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione
SMILESCOc1cccc(C(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H27NO3/c1-27-21-9-5-8-20(17-21)22(25)10-11-23(26)24-14-12-19(13-15-24)16-18-6-3-2-4-7-18/h2-9,17,19H,10-16H2,1H3
InChIKeyBGAALZKKKAKGOF-UHFFFAOYSA-N
XLogP4.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione
CID 110611602
3-(4-benzylpiperidin-1-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108952153
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
CID 86278511
1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108299
1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121091399
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 23909728
1-(4-benzylpiperidin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1139648
N-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]benzamide
CID 24575446
3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
CID 108952160

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione (CID 110416061) is 1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione is COc1cccc(C(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione?
The InChIKey is BGAALZKKKAKGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-27-21-9-5-8-20(17-21)22(25)10-11-23(26)24-14-12-19(13-15-24)16-18-6-3-2-4-7-18/h2-9,17,19H,10-16H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione?
1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione has a molecular weight of 365.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 110416061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).