N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide

C20H20ClN3O6 — CID 55334776

IUPACN-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20ClN3O6/c1-11(2)18(23-19(25)13-4-5-14(21)15(8-13)24(27)28)20(26)22-9-12-3-6-16-17(7-12)30-10-29-16/h3-8,11,18H,9-10H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyGRKUXXWNSDGZBF-UHFFFAOYSA-N
MW433.85 g/mol
LogP3.05
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide

N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide (PubChem CID 55334776) has the molecular formula C20H20ClN3O6 and a molecular weight of 433.85 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
PubChem CID55334776
Molecular FormulaC20H20ClN3O6
Molecular Weight433.85 g/mol
Exact Mass433.10
IUPAC NameN-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20ClN3O6/c1-11(2)18(23-19(25)13-4-5-14(21)15(8-13)24(27)28)20(26)22-9-12-3-6-16-17(7-12)30-10-29-16/h3-8,11,18H,9-10H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyGRKUXXWNSDGZBF-UHFFFAOYSA-N
XLogP3.05
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 53.05
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 N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide 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

N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2088469
4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
CID 51154530
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 9227826
4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 92654622
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
CID 9391669
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 26006198
4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 60617148
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2639926

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide (CID 55334776) is N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide is CC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide?
The InChIKey is GRKUXXWNSDGZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O6/c1-11(2)18(23-19(25)13-4-5-14(21)15(8-13)24(27)28)20(26)22-9-12-3-6-16-17(7-12)30-10-29-16/h3-8,11,18H,9-10H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide?
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide has a molecular weight of 433.85 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 55334776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).