N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide

C19H22N2O5 — CID 99997707

IUPACN-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
SMILESCCOc1ccc(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C19H22N2O5/c1-4-25-17-9-7-14(10-18(17)26-5-2)12-20-19(22)15-8-6-13(3)16(11-15)21(23)24/h6-11H,4-5,12H2,1-3H3,(H,20,22)
InChIKeyYGGPAOZKCULKOB-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.63
Rot. Bonds8

About N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide

N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide (PubChem CID 99997707) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
PubChem CID99997707
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC NameN-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
SMILESCCOc1ccc(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C19H22N2O5/c1-4-25-17-9-7-14(10-18(17)26-5-2)12-20-19(22)15-8-6-13(3)16(11-15)21(23)24/h6-11H,4-5,12H2,1-3H3,(H,20,22)
InChIKeyYGGPAOZKCULKOB-UHFFFAOYSA-N
XLogP3.63
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
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-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 8781324
N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 53279519
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
CID 9391669
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
CID 100583736
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
CID 46483671
4-ethoxy-3-nitro-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35614054
3-ethoxy-4-methoxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 26575664
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
N'-(4-ethoxybenzoyl)-4-methyl-3-nitrobenzohydrazide
CID 26187335

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide (CID 99997707) is N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide is CCOc1ccc(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide?
The InChIKey is YGGPAOZKCULKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-4-25-17-9-7-14(10-18(17)26-5-2)12-20-19(22)15-8-6-13(3)16(11-15)21(23)24/h6-11H,4-5,12H2,1-3H3,(H,20,22).
What are the key properties of N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide?
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 358.39 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 99997707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).