N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide

C17H21Cl3N2O4 — CID 4259610

IUPACN-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)OC(NC(=O)N1CCOCC1)(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C17H21Cl3N2O4/c1-15(2,3)11-4-5-12-13(10-11)26-17(25-12,16(18,19)20)21-14(23)22-6-8-24-9-7-22/h4-5,10H,6-9H2,1-3H3,(H,21,23)
InChIKeyZYCMRMDFVAHZPL-UHFFFAOYSA-N
MW423.72 g/mol
LogP3.82
Rot. Bonds1

About N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide

N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide (PubChem CID 4259610) has the molecular formula C17H21Cl3N2O4 and a molecular weight of 423.72 g/mol. Its IUPAC name is N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
PubChem CID4259610
Molecular FormulaC17H21Cl3N2O4
Molecular Weight423.72 g/mol
Exact Mass422.06
IUPAC NameN-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)OC(NC(=O)N1CCOCC1)(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C17H21Cl3N2O4/c1-15(2,3)11-4-5-12-13(10-11)26-17(25-12,16(18,19)20)21-14(23)22-6-8-24-9-7-22/h4-5,10H,6-9H2,1-3H3,(H,21,23)
InChIKeyZYCMRMDFVAHZPL-UHFFFAOYSA-N
XLogP3.82
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.72
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide (CID 4259610) is N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide is CC(C)(C)c1ccc2c(c1)OC(NC(=O)N1CCOCC1)(C(Cl)(Cl)Cl)O2.
What is the InChIKey of N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
The InChIKey is ZYCMRMDFVAHZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl3N2O4/c1-15(2,3)11-4-5-12-13(10-11)26-17(25-12,16(18,19)20)21-14(23)22-6-8-24-9-7-22/h4-5,10H,6-9H2,1-3H3,(H,21,23).
What are the key properties of N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide has a molecular weight of 423.72 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 4259610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).