N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide

C21H22N4O4 — CID 19452133

IUPACN-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
SMILESCc1cc(OCc2cccc(C(=O)N(C)Cc3ccn(C)n3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O4/c1-15-11-19(7-8-20(15)25(27)28)29-14-16-5-4-6-17(12-16)21(26)23(2)13-18-9-10-24(3)22-18/h4-12H,13-14H2,1-3H3
InChIKeyZLKPRDVZPHOARP-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.49
Rot. Bonds7

About N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide

N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide (PubChem CID 19452133) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
PubChem CID19452133
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
SMILESCc1cc(OCc2cccc(C(=O)N(C)Cc3ccn(C)n3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O4/c1-15-11-19(7-8-20(15)25(27)28)29-14-16-5-4-6-17(12-16)21(26)23(2)13-18-9-10-24(3)22-18/h4-12H,13-14H2,1-3H3
InChIKeyZLKPRDVZPHOARP-UHFFFAOYSA-N
XLogP3.49
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-[(2,5-dimethylphenoxy)methyl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19452211
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19452066
N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19331090
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19452202
3-[(4-ethylphenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449856
N-[(1-ethylpyrazol-3-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 19449830
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide
CID 19452078
N-methyl-5-[(4-methyl-2-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 19452093
4-[(4-fluorophenoxy)methyl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19452193
3-(difluoromethoxy)-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19452126
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
CID 19452047
3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449946

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The IUPAC name of N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide (CID 19452133) is N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide.
What is the SMILES notation for N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The canonical SMILES for N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide is Cc1cc(OCc2cccc(C(=O)N(C)Cc3ccn(C)n3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The InChIKey is ZLKPRDVZPHOARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15-11-19(7-8-20(15)25(27)28)29-14-16-5-4-6-17(12-16)21(26)23(2)13-18-9-10-24(3)22-18/h4-12H,13-14H2,1-3H3.
What are the key properties of N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide has a molecular weight of 394.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide is sourced from PubChem (CID 19452133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).