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

C17H18N2O5 — CID 17070151

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
SMILESCOc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC
InChIInChI=1S/C17H18N2O5/c1-11-13(5-4-6-14(11)19(21)22)17(20)18-10-12-7-8-15(23-2)16(9-12)24-3/h4-9H,10H2,1-3H3,(H,18,20)
InChIKeyFKBFCUVIVUPBQP-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.85
Rot. Bonds6

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

N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide (PubChem CID 17070151) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
PubChem CID17070151
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
SMILESCOc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC
InChIInChI=1S/C17H18N2O5/c1-11-13(5-4-6-14(11)19(21)22)17(20)18-10-12-7-8-15(23-2)16(9-12)24-3/h4-9H,10H2,1-3H3,(H,18,20)
InChIKeyFKBFCUVIVUPBQP-UHFFFAOYSA-N
XLogP2.85
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.85
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-benzyl-2-methyl-3-nitrobenzamide
CID 710984
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methyl-2-nitrobenzamide
CID 27865742
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 17329397
2-methyl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 691924
N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19579644
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide
CID 51143121
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylbenzamide
CID 92532211
N-[(3,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 17070136
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 54785579
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide (CID 17070151) is N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide is COc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide?
The InChIKey is FKBFCUVIVUPBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-11-13(5-4-6-14(11)19(21)22)17(20)18-10-12-7-8-15(23-2)16(9-12)24-3/h4-9H,10H2,1-3H3,(H,18,20).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 330.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 17070151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).