N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide

C18H20N2O5 — CID 18111743

IUPACN-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
SMILESCOc1ccc(CN(C)C(=O)c2cccc([N+](=O)[O-])c2C)c(OC)c1
InChIInChI=1S/C18H20N2O5/c1-12-15(6-5-7-16(12)20(22)23)18(21)19(2)11-13-8-9-14(24-3)10-17(13)25-4/h5-10H,11H2,1-4H3
InChIKeyLTBVBKHBCMBOLS-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.19
Rot. Bonds6

About N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide

N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide (PubChem CID 18111743) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
PubChem CID18111743
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
SMILESCOc1ccc(CN(C)C(=O)c2cccc([N+](=O)[O-])c2C)c(OC)c1
InChIInChI=1S/C18H20N2O5/c1-12-15(6-5-7-16(12)20(22)23)18(21)19(2)11-13-8-9-14(24-3)10-17(13)25-4/h5-10H,11H2,1-4H3
InChIKeyLTBVBKHBCMBOLS-UHFFFAOYSA-N
XLogP3.19
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.19
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-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 27822984
N-[(2,4-dimethoxyphenyl)methyl]-2-ethoxy-N-methylbenzamide
CID 18111735
N-[(2,4-dimethoxyphenyl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 32893963
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
N,2-dimethyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 18117285
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide
CID 112794009
N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 112790507
N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-iodo-N-methylbenzamide
CID 39707721

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide (CID 18111743) is N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide is COc1ccc(CN(C)C(=O)c2cccc([N+](=O)[O-])c2C)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide?
The InChIKey is LTBVBKHBCMBOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12-15(6-5-7-16(12)20(22)23)18(21)19(2)11-13-8-9-14(24-3)10-17(13)25-4/h5-10H,11H2,1-4H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide?
N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide has a molecular weight of 344.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 18111743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).