N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide

C19H25Cl3N2O4 — CID 4120320

IUPACN-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide
SMILESCC1CN(C(=O)NC2(C(Cl)(Cl)Cl)Oc3ccc(C(C)(C)C)cc3O2)CC(C)O1
InChIInChI=1S/C19H25Cl3N2O4/c1-11-9-24(10-12(2)26-11)16(25)23-19(18(20,21)22)27-14-7-6-13(17(3,4)5)8-15(14)28-19/h6-8,11-12H,9-10H2,1-5H3,(H,23,25)
InChIKeyKTZIOEPYGRSFDS-UHFFFAOYSA-N
MW451.78 g/mol
LogP4.60
Rot. Bonds1

About N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide

N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide (PubChem CID 4120320) has the molecular formula C19H25Cl3N2O4 and a molecular weight of 451.78 g/mol. Its IUPAC name is N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide
PubChem CID4120320
Molecular FormulaC19H25Cl3N2O4
Molecular Weight451.78 g/mol
Exact Mass450.09
IUPAC NameN-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide
SMILESCC1CN(C(=O)NC2(C(Cl)(Cl)Cl)Oc3ccc(C(C)(C)C)cc3O2)CC(C)O1
InChIInChI=1S/C19H25Cl3N2O4/c1-11-9-24(10-12(2)26-11)16(25)23-19(18(20,21)22)27-14-7-6-13(17(3,4)5)8-15(14)28-19/h6-8,11-12H,9-10H2,1-5H3,(H,23,25)
InChIKeyKTZIOEPYGRSFDS-UHFFFAOYSA-N
XLogP4.60
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.78
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-(Tert-butyl)-2-(trifluoromethyl)benzo[d][1,3]dioxol-2-yl)-3-(3-methoxypropyl)urea
CID 3431414
4-{[3-(1,3-Benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}morpholine
CID 72846308
N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-N'-(2-methoxyethyl)urea
CID 3431415
N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 4259610
1-[(2R)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea
CID 1631671
1-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea
CID 1631672
1-[(2R)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea
CID 1631673
1-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea
CID 1631674
Tert-butyl 5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 3094825
N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 1042539
N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 1042540
[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea
CID 1100368

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide?
The IUPAC name of N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide (CID 4120320) is N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide?
The canonical SMILES for N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide is CC1CN(C(=O)NC2(C(Cl)(Cl)Cl)Oc3ccc(C(C)(C)C)cc3O2)CC(C)O1.
What is the InChIKey of N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide?
The InChIKey is KTZIOEPYGRSFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl3N2O4/c1-11-9-24(10-12(2)26-11)16(25)23-19(18(20,21)22)27-14-7-6-13(17(3,4)5)8-15(14)28-19/h6-8,11-12H,9-10H2,1-5H3,(H,23,25).
What are the key properties of N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide?
N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide has a molecular weight of 451.78 g/mol, XLogP of 4.60, 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]-2,6-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 4120320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).