2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide

C26H38N4O3 — CID 87635085

IUPAC2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide
SMILESCCN(C(=O)COc1cc(C)c(N)c(C)c1C)C1CCN(CC(O)Nc2ccccc2)CC1
InChIInChI=1S/C26H38N4O3/c1-5-30(25(32)17-33-23-15-18(2)26(27)20(4)19(23)3)22-11-13-29(14-12-22)16-24(31)28-21-9-7-6-8-10-21/h6-10,15,22,24,28,31H,5,11-14,16-17,27H2,1-4H3
InChIKeyTVVRIDOVBVOGDE-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.32
Rot. Bonds9

About 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide

2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide (PubChem CID 87635085) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide
PubChem CID87635085
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Name2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide
SMILESCCN(C(=O)COc1cc(C)c(N)c(C)c1C)C1CCN(CC(O)Nc2ccccc2)CC1
InChIInChI=1S/C26H38N4O3/c1-5-30(25(32)17-33-23-15-18(2)26(27)20(4)19(23)3)22-11-13-29(14-12-22)16-24(31)28-21-9-7-6-8-10-21/h6-10,15,22,24,28,31H,5,11-14,16-17,27H2,1-4H3
InChIKeyTVVRIDOVBVOGDE-UHFFFAOYSA-N
XLogP3.32
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide?
The IUPAC name of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide (CID 87635085) is 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide.
What is the SMILES notation for 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide?
The canonical SMILES for 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide is CCN(C(=O)COc1cc(C)c(N)c(C)c1C)C1CCN(CC(O)Nc2ccccc2)CC1.
What is the InChIKey of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide?
The InChIKey is TVVRIDOVBVOGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-5-30(25(32)17-33-23-15-18(2)26(27)20(4)19(23)3)22-11-13-29(14-12-22)16-24(31)28-21-9-7-6-8-10-21/h6-10,15,22,24,28,31H,5,11-14,16-17,27H2,1-4H3.
What are the key properties of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide?
2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide has a molecular weight of 454.62 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 87635085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).