1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one

C22H28N2O3 — CID 24794152

IUPAC1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC(Nc3ccccc3)C2)cc1OC
InChIInChI=1S/C22H28N2O3/c1-26-20-12-10-17(15-21(20)27-2)11-13-22(25)24-14-6-9-19(16-24)23-18-7-4-3-5-8-18/h3-5,7-8,10,12,15,19,23H,6,9,11,13-14,16H2,1-2H3
InChIKeyRDNYKGFWUHFCQW-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.74
Rot. Bonds7

About 1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one

1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one (PubChem CID 24794152) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
PubChem CID24794152
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC(Nc3ccccc3)C2)cc1OC
InChIInChI=1S/C22H28N2O3/c1-26-20-12-10-17(15-21(20)27-2)11-13-22(25)24-14-6-9-19(16-24)23-18-7-4-3-5-8-18/h3-5,7-8,10,12,15,19,23H,6,9,11,13-14,16H2,1-2H3
InChIKeyRDNYKGFWUHFCQW-UHFFFAOYSA-N
XLogP3.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one?
The IUPAC name of 1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one (CID 24794152) is 1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCCC(Nc3ccccc3)C2)cc1OC.
What is the InChIKey of 1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one?
The InChIKey is RDNYKGFWUHFCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-26-20-12-10-17(15-21(20)27-2)11-13-22(25)24-14-6-9-19(16-24)23-18-7-4-3-5-8-18/h3-5,7-8,10,12,15,19,23H,6,9,11,13-14,16H2,1-2H3.
What are the key properties of 1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one?
1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopiperidin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 24794152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).