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

C17H18N2O5 — CID 18111557

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H18N2O5/c1-18(11-12-8-9-15(23-2)16(10-12)24-3)17(20)13-6-4-5-7-14(13)19(21)22/h4-10H,11H2,1-3H3
InChIKeyDBQDMTRAVJEZNF-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.88
Rot. Bonds6

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

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide (PubChem CID 18111557) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
PubChem CID18111557
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H18N2O5/c1-18(11-12-8-9-15(23-2)16(10-12)24-3)17(20)13-6-4-5-7-14(13)19(21)22/h4-10H,11H2,1-3H3
InChIKeyDBQDMTRAVJEZNF-UHFFFAOYSA-N
XLogP2.88
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.88
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-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-hydroxy-N-methylbenzamide
CID 31153420
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 46778138
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 25332950
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide
CID 18111604
5-methoxy-4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 24563219
N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide
CID 24563230
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide
CID 18160430
N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 31673836
N-methoxy-N-methyl-2-nitrobenzamide
CID 4779158
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-phenylmethoxybenzamide
CID 8933781

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide (CID 18111557) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide is COc1ccc(CN(C)C(=O)c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide?
The InChIKey is DBQDMTRAVJEZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-18(11-12-8-9-15(23-2)16(10-12)24-3)17(20)13-6-4-5-7-14(13)19(21)22/h4-10H,11H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide has a molecular weight of 330.34 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 18111557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).