1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one

C25H33NO2 — CID 19895413

IUPAC1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(-c2cc(C)c(OCCN3CCCCC3)cc2C)c1
InChIInChI=1S/C25H33NO2/c1-4-9-24(27)22-11-8-10-21(18-22)23-16-20(3)25(17-19(23)2)28-15-14-26-12-6-5-7-13-26/h8,10-11,16-18H,4-7,9,12-15H2,1-3H3
InChIKeyDBRUFQDUFJQVAT-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.82
Rot. Bonds8

About 1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one

1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one (PubChem CID 19895413) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one
PubChem CID19895413
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(-c2cc(C)c(OCCN3CCCCC3)cc2C)c1
InChIInChI=1S/C25H33NO2/c1-4-9-24(27)22-11-8-10-21(18-22)23-16-20(3)25(17-19(23)2)28-15-14-26-12-6-5-7-13-26/h8,10-11,16-18H,4-7,9,12-15H2,1-3H3
InChIKeyDBRUFQDUFJQVAT-UHFFFAOYSA-N
XLogP5.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-hydroxy-1-[3-methyl-4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzamide
CID 143085037
1-(3-methoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 46743519
1-[3-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]-2-methylpropan-1-one
CID 19895390
1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one
CID 93194130
1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]butan-1-one
CID 30266
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
3-piperidin-1-yl-1-[4-[2-[3-(3-piperidin-1-ylpropanoyl)phenyl]propan-2-yl]phenyl]propan-1-one
CID 73213851
1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 3041910
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
trifluoro-[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63676415
1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
CID 71576016
1-(2-methyl-4-propoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 566846

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one?
The IUPAC name of 1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one (CID 19895413) is 1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one.
What is the SMILES notation for 1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one?
The canonical SMILES for 1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one is CCCC(=O)c1cccc(-c2cc(C)c(OCCN3CCCCC3)cc2C)c1.
What is the InChIKey of 1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one?
The InChIKey is DBRUFQDUFJQVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-4-9-24(27)22-11-8-10-21(18-22)23-16-20(3)25(17-19(23)2)28-15-14-26-12-6-5-7-13-26/h8,10-11,16-18H,4-7,9,12-15H2,1-3H3.
What are the key properties of 1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one?
1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one has a molecular weight of 379.54 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,5-dimethyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]butan-1-one is sourced from PubChem (CID 19895413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).