2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide

C29H41N3O5S — CID 58625265

IUPAC2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide
SMILESCC(C)CC(NC(=O)Cc1ccc(OC(C)(C)C(=O)NS(C)(=O)=O)cc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C29H41N3O5S/c1-21(2)19-25(24-11-7-8-12-26(24)32-17-9-6-10-18-32)30-27(33)20-22-13-15-23(16-14-22)37-29(3,4)28(34)31-38(5,35)36/h7-8,11-16,21,25H,6,9-10,17-20H2,1-5H3,(H,30,33)(H,31,34)
InChIKeyAZLWKACXZJRZOS-UHFFFAOYSA-N
MW543.73 g/mol
LogP4.36
Rot. Bonds11

About 2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide

2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide (PubChem CID 58625265) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide
PubChem CID58625265
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC Name2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide
SMILESCC(C)CC(NC(=O)Cc1ccc(OC(C)(C)C(=O)NS(C)(=O)=O)cc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C29H41N3O5S/c1-21(2)19-25(24-11-7-8-12-26(24)32-17-9-6-10-18-32)30-27(33)20-22-13-15-23(16-14-22)37-29(3,4)28(34)31-38(5,35)36/h7-8,11-16,21,25H,6,9-10,17-20H2,1-5H3,(H,30,33)(H,31,34)
InChIKeyAZLWKACXZJRZOS-UHFFFAOYSA-N
XLogP4.36
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide with MolForge

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Related Compounds

2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid
CID 58625212
2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
CID 143207387
N-[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]acetamide
CID 10589467
4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
CID 10501610
ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate
CID 13302128
2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)butylamino]ethyl]phenyl]acetic acid
CID 54544553
2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
CID 143207299
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate
CID 10549439
2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid
CID 143560523
N-[1-(2-piperidin-1-ylphenyl)ethyl]-2-(4-sulfamoylphenyl)acetamide
CID 10621090
4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzamide
CID 54161332
4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoyl chloride
CID 88722000

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide?
The IUPAC name of 2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide (CID 58625265) is 2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide.
What is the SMILES notation for 2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide?
The canonical SMILES for 2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide is CC(C)CC(NC(=O)Cc1ccc(OC(C)(C)C(=O)NS(C)(=O)=O)cc1)c1ccccc1N1CCCCC1.
What is the InChIKey of 2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide?
The InChIKey is AZLWKACXZJRZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-21(2)19-25(24-11-7-8-12-26(24)32-17-9-6-10-18-32)30-27(33)20-22-13-15-23(16-14-22)37-29(3,4)28(34)31-38(5,35)36/h7-8,11-16,21,25H,6,9-10,17-20H2,1-5H3,(H,30,33)(H,31,34).
What are the key properties of 2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide?
2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide has a molecular weight of 543.73 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide is sourced from PubChem (CID 58625265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).