N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide

C13H18N2O4 — CID 62798499

IUPACN-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide
SMILESNc1ccc(C(O)CNC(=O)C2COCCO2)cc1
InChIInChI=1S/C13H18N2O4/c14-10-3-1-9(2-4-10)11(16)7-15-13(17)12-8-18-5-6-19-12/h1-4,11-12,16H,5-8,14H2,(H,15,17)
InChIKeyQKVUFARVKIBTIF-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.17
Rot. Bonds4

About N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide

N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide (PubChem CID 62798499) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide
PubChem CID62798499
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide
SMILESNc1ccc(C(O)CNC(=O)C2COCCO2)cc1
InChIInChI=1S/C13H18N2O4/c14-10-3-1-9(2-4-10)11(16)7-15-13(17)12-8-18-5-6-19-12/h1-4,11-12,16H,5-8,14H2,(H,15,17)
InChIKeyQKVUFARVKIBTIF-UHFFFAOYSA-N
XLogP-0.17
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide (CID 62798499) is N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide is Nc1ccc(C(O)CNC(=O)C2COCCO2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide?
The InChIKey is QKVUFARVKIBTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c14-10-3-1-9(2-4-10)11(16)7-15-13(17)12-8-18-5-6-19-12/h1-4,11-12,16H,5-8,14H2,(H,15,17).
What are the key properties of N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide?
N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide has a molecular weight of 266.30 g/mol, XLogP of -0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 62798499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).