[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

C25H32N2O6S — CID 55358005

IUPAC[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCOc1ccccc1CN(C)C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H32N2O6S/c1-26(18-21-8-4-5-9-23(21)32-2)24(28)19-33-25(29)15-12-20-10-13-22(14-11-20)34(30,31)27-16-6-3-7-17-27/h4-5,8-11,13-14H,3,6-7,12,15-19H2,1-2H3
InChIKeyKWOLGWJVMAUNIR-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.00
Rot. Bonds10

About [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 55358005) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID55358005
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCOc1ccccc1CN(C)C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H32N2O6S/c1-26(18-21-8-4-5-9-23(21)32-2)24(28)19-33-25(29)15-12-20-10-13-22(14-11-20)34(30,31)27-16-6-3-7-17-27/h4-5,8-11,13-14H,3,6-7,12,15-19H2,1-2H3
InChIKeyKWOLGWJVMAUNIR-UHFFFAOYSA-N
XLogP3.00
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 8789866
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55367003
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55401896
(2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 8761548
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130906
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide
CID 24660737
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315532
N-methyl-N-(naphthalen-2-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43024933
N-benzyl-N-methyl-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51147794
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 27894234
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-phenoxypropanoate
CID 55358100

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 55358005) is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is COc1ccccc1CN(C)C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is KWOLGWJVMAUNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-26(18-21-8-4-5-9-23(21)32-2)24(28)19-33-25(29)15-12-20-10-13-22(14-11-20)34(30,31)27-16-6-3-7-17-27/h4-5,8-11,13-14H,3,6-7,12,15-19H2,1-2H3.
What are the key properties of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 488.61 g/mol, XLogP of 3.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 55358005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).