2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide

C22H26N3O6+ — CID 3364969

IUPAC2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H25N3O6/c1-14(2)15-3-5-16(6-4-15)23-22(26)21(24-7-9-29-10-8-24)17-11-19-20(31-13-30-19)12-18(17)25(27)28/h3-6,11-12,14,21H,7-10,13H2,1-2H3,(H,23,26)/p+1
InChIKeyODKOWQPPKPLIKQ-UHFFFAOYSA-O
MW428.47 g/mol
LogP2.04
Rot. Bonds6

About 2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide

2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 3364969) has the molecular formula C22H26N3O6+ and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide
PubChem CID3364969
Molecular FormulaC22H26N3O6+
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H25N3O6/c1-14(2)15-3-5-16(6-4-15)23-22(26)21(24-7-9-29-10-8-24)17-11-19-20(31-13-30-19)12-18(17)25(27)28/h3-6,11-12,14,21H,7-10,13H2,1-2H3,(H,23,26)/p+1
InChIKeyODKOWQPPKPLIKQ-UHFFFAOYSA-O
XLogP2.04
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(N-benzylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 5098811
2-(1,3-benzodioxol-5-yl)-2-morpholin-4-yl-N-(4-propan-2-ylphenyl)acetamide
CID 4134863
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194045
N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide
CID 17127057
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523432
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
CID 108968510
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide
CID 4997977
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide
CID 7280717
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 18777937

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 3364969) is 2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)[NH+]2CCOCC2)cc1.
What is the InChIKey of 2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is ODKOWQPPKPLIKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O6/c1-14(2)15-3-5-16(6-4-15)23-22(26)21(24-7-9-29-10-8-24)17-11-19-20(31-13-30-19)12-18(17)25(27)28/h3-6,11-12,14,21H,7-10,13H2,1-2H3,(H,23,26)/p+1.
What are the key properties of 2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide?
2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 428.47 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 3364969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).