2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide

C25H35N3O3 — CID 87636291

IUPAC2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide
SMILESCc1cc(OCC(=O)N(C)C2CCN(CC(O)c3ccccc3)CC2)c(C)c(C)c1N
InChIInChI=1S/C25H35N3O3/c1-17-14-23(18(2)19(3)25(17)26)31-16-24(30)27(4)21-10-12-28(13-11-21)15-22(29)20-8-6-5-7-9-20/h5-9,14,21-22,29H,10-13,15-16,26H2,1-4H3
InChIKeyPMPHELRMFHYNOX-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.23
Rot. Bonds7

About 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide

2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide (PubChem CID 87636291) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide
PubChem CID87636291
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide
SMILESCc1cc(OCC(=O)N(C)C2CCN(CC(O)c3ccccc3)CC2)c(C)c(C)c1N
InChIInChI=1S/C25H35N3O3/c1-17-14-23(18(2)19(3)25(17)26)31-16-24(30)27(4)21-10-12-28(13-11-21)15-22(29)20-8-6-5-7-9-20/h5-9,14,21-22,29H,10-13,15-16,26H2,1-4H3
InChIKeyPMPHELRMFHYNOX-UHFFFAOYSA-N
XLogP3.23
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.23
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-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide
CID 87635085
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-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide
CID 87635087
tert-butyl N-[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337387
tert-butyl N-[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337386
2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-(1-benzoylpiperidin-4-yl)-N-methylacetamide
CID 10202552
ethanol;N-methyl-N-piperidin-4-yl-2-(2,3,5,6-tetramethylphenoxy)acetamide;1-phenylethanol
CID 142091936
2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide
CID 20583340
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide
CID 22048564
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-(1-benzylpiperidin-4-yl)-N-methylacetamide;methane
CID 159325573

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide (CID 87636291) is 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide is Cc1cc(OCC(=O)N(C)C2CCN(CC(O)c3ccccc3)CC2)c(C)c(C)c1N.
What is the InChIKey of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide?
The InChIKey is PMPHELRMFHYNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-17-14-23(18(2)19(3)25(17)26)31-16-24(30)27(4)21-10-12-28(13-11-21)15-22(29)20-8-6-5-7-9-20/h5-9,14,21-22,29H,10-13,15-16,26H2,1-4H3.
What are the key properties of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide?
2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide has a molecular weight of 425.57 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 87636291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).