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

C17H18N2O4 — CID 27824435

IUPACN-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
SMILESCOc1ccccc1CN(C)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-12-8-9-13(10-15(12)19(21)22)17(20)18(2)11-14-6-4-5-7-16(14)23-3/h4-10H,11H2,1-3H3
InChIKeyWGECNVNSSCVAJL-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.18
Rot. Bonds5

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

N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide (PubChem CID 27824435) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
PubChem CID27824435
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
SMILESCOc1ccccc1CN(C)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-12-8-9-13(10-15(12)19(21)22)17(20)18(2)11-14-6-4-5-7-16(14)23-3/h4-10H,11H2,1-3H3
InChIKeyWGECNVNSSCVAJL-UHFFFAOYSA-N
XLogP3.18
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(2-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079905
3-amino-N-[(2-methoxyphenyl)methyl]-N,4-dimethylbenzamide
CID 61027377
N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 18117063
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
4-methoxy-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 122157865
4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 41283301
[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 4-methyl-3-nitrobenzoate
CID 2880644
3-chloro-4-iodo-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 103221354
N-[(3-chlorophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27795202
4-bromo-3,5-dimethoxy-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 17412285
2-(2-methoxyphenyl)-1-(3-methyl-4-nitrophenyl)ethanone
CID 61079721
N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55861020

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide (CID 27824435) is N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide is COc1ccccc1CN(C)C(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide?
The InChIKey is WGECNVNSSCVAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-8-9-13(10-15(12)19(21)22)17(20)18(2)11-14-6-4-5-7-16(14)23-3/h4-10H,11H2,1-3H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide?
N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide has a molecular weight of 314.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 27824435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).