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

C18H20N2O4 — CID 18117063

IUPACN-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N(C)Cc2ccc(C)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-12-5-6-15(13(2)9-12)11-19(3)18(21)14-7-8-17(24-4)16(10-14)20(22)23/h5-10H,11H2,1-4H3
InChIKeyVWTPAIGUBPKINW-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.49
Rot. Bonds5

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

N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide (PubChem CID 18117063) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
PubChem CID18117063
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N(C)Cc2ccc(C)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-12-5-6-15(13(2)9-12)11-19(3)18(21)14-7-8-17(24-4)16(10-14)20(22)23/h5-10H,11H2,1-4H3
InChIKeyVWTPAIGUBPKINW-UHFFFAOYSA-N
XLogP3.49
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.49
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

4-methoxy-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 122157865
N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27824435
N-[(2,4-dimethylphenyl)methyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 18117054
4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide
CID 32895805
(2,4-dimethylphenyl)-(4-methoxy-3-nitrophenyl)methanone
CID 91678423
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 3347194
4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511043
4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 41283301
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 19453940
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8874715
4-methoxy-N-methyl-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 7677342

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide (CID 18117063) is N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide is COc1ccc(C(=O)N(C)Cc2ccc(C)cc2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide?
The InChIKey is VWTPAIGUBPKINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-5-6-15(13(2)9-12)11-19(3)18(21)14-7-8-17(24-4)16(10-14)20(22)23/h5-10H,11H2,1-4H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide?
N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide has a molecular weight of 328.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 18117063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).