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

C29H31ClN2O4 — CID 110078496

IUPACN-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide
SMILESCOc1cccc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)c1
InChIInChI=1S/C29H31ClN2O4/c1-31(19-21-7-4-3-5-8-21)28(33)18-23-20-32(29(34)22-9-6-10-26(17-22)35-2)16-15-27(23)36-25-13-11-24(30)12-14-25/h3-14,17,23,27H,15-16,18-20H2,1-2H3/t23-,27-/m0/s1
InChIKeyGNEXPEMCJZOXNU-HOFKKMOUSA-N
MW507.03 g/mol
LogP5.31
Rot. Bonds8

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

N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 110078496) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide
PubChem CID110078496
Molecular FormulaC29H31ClN2O4
Molecular Weight507.03 g/mol
Exact Mass506.20
IUPAC NameN-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide
SMILESCOc1cccc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)c1
InChIInChI=1S/C29H31ClN2O4/c1-31(19-21-7-4-3-5-8-21)28(33)18-23-20-32(29(34)22-9-6-10-26(17-22)35-2)16-15-27(23)36-25-13-11-24(30)12-14-25/h3-14,17,23,27H,15-16,18-20H2,1-2H3/t23-,27-/m0/s1
InChIKeyGNEXPEMCJZOXNU-HOFKKMOUSA-N
XLogP5.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110078493
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]acetamide
CID 110079978
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-chlorophenoxy)-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110077931
2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110077912
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)-1-(3-methoxypropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077974
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
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(3-methoxyphenyl)methanone
CID 124788856
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-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110079418

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide (CID 110078496) is N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide is COc1cccc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)c1.
What is the InChIKey of N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide?
The InChIKey is GNEXPEMCJZOXNU-HOFKKMOUSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c1-31(19-21-7-4-3-5-8-21)28(33)18-23-20-32(29(34)22-9-6-10-26(17-22)35-2)16-15-27(23)36-25-13-11-24(30)12-14-25/h3-14,17,23,27H,15-16,18-20H2,1-2H3/t23-,27-/m0/s1.
What are the key properties of N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 507.03 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110078496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).