2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide

C25H35N3O2 — CID 87635074

IUPAC2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide
SMILESCCc1ccccc1N1CCC(N(C)C(=O)COc2c(C)cc(N)c(C)c2C)CC1
InChIInChI=1S/C25H35N3O2/c1-6-20-9-7-8-10-23(20)28-13-11-21(12-14-28)27(5)24(29)16-30-25-17(2)15-22(26)18(3)19(25)4/h7-10,15,21H,6,11-14,16,26H2,1-5H3
InChIKeyIJXBCHCPYWJEQZ-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.26
Rot. Bonds6

About 2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide

2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide (PubChem CID 87635074) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide
PubChem CID87635074
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide
SMILESCCc1ccccc1N1CCC(N(C)C(=O)COc2c(C)cc(N)c(C)c2C)CC1
InChIInChI=1S/C25H35N3O2/c1-6-20-9-7-8-10-23(20)28-13-11-21(12-14-28)27(5)24(29)16-30-25-17(2)15-22(26)18(3)19(25)4/h7-10,15,21H,6,11-14,16,26H2,1-5H3
InChIKeyIJXBCHCPYWJEQZ-UHFFFAOYSA-N
XLogP4.26
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-(1-benzoylpiperidin-4-yl)-N-methylacetamide
CID 10202552
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-methyl-N-(1-phenylpiperidin-4-yl)acetamide
CID 59336167
3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 107077203
2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide
CID 20583340
2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide
CID 22245801
N-cycloheptyl-N-methyl-2-(2-methylphenoxy)acetamide
CID 55468950
2-(2-ethylphenoxy)-N-methyl-N-piperidin-4-ylacetamide
CID 119441590
2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide
CID 87636291
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
2-(4-cyano-2,6-dimethylphenoxy)-N-cyclopropyl-N-methylacetamide
CID 65471703
2-(2,6-dimethylphenoxy)-N-methyl-N-piperidin-4-ylacetamide
CID 119444398
ethanol;N-methyl-N-piperidin-4-yl-2-(2,3,5,6-tetramethylphenoxy)acetamide;1-phenylethanol
CID 142091936

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide (CID 87635074) is 2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide is CCc1ccccc1N1CCC(N(C)C(=O)COc2c(C)cc(N)c(C)c2C)CC1.
What is the InChIKey of 2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide?
The InChIKey is IJXBCHCPYWJEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-6-20-9-7-8-10-23(20)28-13-11-21(12-14-28)27(5)24(29)16-30-25-17(2)15-22(26)18(3)19(25)4/h7-10,15,21H,6,11-14,16,26H2,1-5H3.
What are the key properties of 2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide?
2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide has a molecular weight of 409.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 87635074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).