2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide

C25H33ClN4O3 — CID 20583340

IUPAC2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide
SMILESCc1c(C)c(OCC(=O)N(C)C2CCN(CC(=O)Nc3ccccc3)CC2)c(Cl)c(C)c1N
InChIInChI=1S/C25H33ClN4O3/c1-16-17(2)25(23(26)18(3)24(16)27)33-15-22(32)29(4)20-10-12-30(13-11-20)14-21(31)28-19-8-6-5-7-9-19/h5-9,20H,10-15,27H2,1-4H3,(H,28,31)
InChIKeyUBARQNTZFDHPGQ-UHFFFAOYSA-N
MW473.02 g/mol
LogP3.79
Rot. Bonds7

About 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide

2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide (PubChem CID 20583340) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide
PubChem CID20583340
Molecular FormulaC25H33ClN4O3
Molecular Weight473.02 g/mol
Exact Mass472.22
IUPAC Name2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide
SMILESCc1c(C)c(OCC(=O)N(C)C2CCN(CC(=O)Nc3ccccc3)CC2)c(Cl)c(C)c1N
InChIInChI=1S/C25H33ClN4O3/c1-16-17(2)25(23(26)18(3)24(16)27)33-15-22(32)29(4)20-10-12-30(13-11-20)14-21(31)28-19-8-6-5-7-9-19/h5-9,20H,10-15,27H2,1-4H3,(H,28,31)
InChIKeyUBARQNTZFDHPGQ-UHFFFAOYSA-N
XLogP3.79
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide
CID 22245801
2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide
CID 87635087
N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide
CID 22245717
2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-(1-benzoylpiperidin-4-yl)-N-methylacetamide
CID 10202552
2-(4-ethoxypiperidin-1-yl)-N-phenylacetamide
CID 47358518
2-[4-[[2-(4-bromo-2-chloro-6-methylphenoxy)acetyl]amino]piperidin-1-yl]-N-phenylacetamide
CID 16613375
2-[4-[acetyl(ethyl)amino]piperidin-1-yl]-N-phenylacetamide
CID 70256212
2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide
CID 87636291
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-(1-benzylpiperidin-4-yl)-N-methylacetamide;methane
CID 159325573
2-(4-hydroxypiperidin-1-yl)-N-phenylacetamide
CID 39902294
ethyl 1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperidine-4-carboxylate
CID 54837905
3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 107077203

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide (CID 20583340) is 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide is Cc1c(C)c(OCC(=O)N(C)C2CCN(CC(=O)Nc3ccccc3)CC2)c(Cl)c(C)c1N.
What is the InChIKey of 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide?
The InChIKey is UBARQNTZFDHPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3/c1-16-17(2)25(23(26)18(3)24(16)27)33-15-22(32)29(4)20-10-12-30(13-11-20)14-21(31)28-19-8-6-5-7-9-19/h5-9,20H,10-15,27H2,1-4H3,(H,28,31).
What are the key properties of 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide?
2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide has a molecular weight of 473.02 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 20583340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).