N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide

C23H20N2O5 — CID 42724864

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide
SMILESCC(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N2O5/c1-16(18-6-3-2-4-7-18)24(14-17-10-11-21-22(12-17)30-15-29-21)23(26)19-8-5-9-20(13-19)25(27)28/h2-13,16H,14-15H2,1H3
InChIKeyAHLGXKNTJUEPEZ-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.73
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide (PubChem CID 42724864) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide
PubChem CID42724864
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide
SMILESCC(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N2O5/c1-16(18-6-3-2-4-7-18)24(14-17-10-11-21-22(12-17)30-15-29-21)23(26)19-8-5-9-20(13-19)25(27)28/h2-13,16H,14-15H2,1H3
InChIKeyAHLGXKNTJUEPEZ-UHFFFAOYSA-N
XLogP4.73
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-nitro-N-(1-phenylethyl)benzamide
CID 42724863
N-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 42776672
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea
CID 42725590
N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42657111
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
CID 86855236
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2352509
1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium
CID 6926951
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea
CID 42725637
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42725116
2-[acetyl(1-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161974

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide (CID 42724864) is N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide is CC(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide?
The InChIKey is AHLGXKNTJUEPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-16(18-6-3-2-4-7-18)24(14-17-10-11-21-22(12-17)30-15-29-21)23(26)19-8-5-9-20(13-19)25(27)28/h2-13,16H,14-15H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide has a molecular weight of 404.42 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 42724864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).