2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide

C25H30ClN3O4 — CID 110077912

IUPAC2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide
SMILESCC(=O)NCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1
InChIInChI=1S/C25H30ClN3O4/c1-18(30)27-15-25(32)29-12-11-23(33-22-10-6-9-21(26)14-22)20(17-29)13-24(31)28(2)16-19-7-4-3-5-8-19/h3-10,14,20,23H,11-13,15-17H2,1-2H3,(H,27,30)/t20-,23-/m0/s1
InChIKeyVOYUIQOIYLZEHG-REWPJTCUSA-N
MW471.99 g/mol
LogP3.12
Rot. Bonds8

About 2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide

2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide (PubChem CID 110077912) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide.

Molecular Properties

Compound Name2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide
PubChem CID110077912
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide
SMILESCC(=O)NCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1
InChIInChI=1S/C25H30ClN3O4/c1-18(30)27-15-25(32)29-12-11-23(33-22-10-6-9-21(26)14-22)20(17-29)13-24(31)28(2)16-19-7-4-3-5-8-19/h3-10,14,20,23H,11-13,15-17H2,1-2H3,(H,27,30)/t20-,23-/m0/s1
InChIKeyVOYUIQOIYLZEHG-REWPJTCUSA-N
XLogP3.12
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 110077916
N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110077931
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110078496
N-benzyl-2-[(3S,4S)-1-(3-methoxypropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077974
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110078493
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl]-N-methylacetamide
CID 110078486
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1H-indole-2-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110078473
N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110079418
N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide
CID 110077968
N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]acetamide
CID 110077983
N-benzyl-2-[(3S,4S)-1-(3-imidazol-1-ylpropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077995
N-benzyl-N-methyl-2-[(3S,4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-phenoxypiperidin-3-yl]acetamide
CID 110078014

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide?
The IUPAC name of 2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide (CID 110077912) is 2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide.
What is the SMILES notation for 2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide?
The canonical SMILES for 2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide is CC(=O)NCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1.
What is the InChIKey of 2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide?
The InChIKey is VOYUIQOIYLZEHG-REWPJTCUSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-18(30)27-15-25(32)29-12-11-23(33-22-10-6-9-21(26)14-22)20(17-29)13-24(31)28(2)16-19-7-4-3-5-8-19/h3-10,14,20,23H,11-13,15-17H2,1-2H3,(H,27,30)/t20-,23-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide?
2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide has a molecular weight of 471.99 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide is sourced from PubChem (CID 110077912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).