N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide

C13H14N4O4 — CID 115621030

IUPACN-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)Cc2ncc[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-16(8-12-14-5-6-15-12)13(18)9-3-4-10(17(19)20)11(7-9)21-2/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyJHDQKUAUTLUQGL-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.60
Rot. Bonds5

About N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide

N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide (PubChem CID 115621030) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide
PubChem CID115621030
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)Cc2ncc[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-16(8-12-14-5-6-15-12)13(18)9-3-4-10(17(19)20)11(7-9)21-2/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyJHDQKUAUTLUQGL-UHFFFAOYSA-N
XLogP1.60
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.60
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

4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 64519190
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
N-(1H-imidazol-2-ylmethyl)-3,5-dimethoxy-N,4-dimethylbenzamide
CID 63929739
3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
CID 83767980
4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511043
N-(1H-imidazol-2-ylmethyl)-6-methoxy-N-methylpyridine-3-carboxamide
CID 63930568
3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 113452700
4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide
CID 64511500
3-chloro-N-(1H-imidazol-2-ylmethyl)-4,5-dimethoxy-N-methylbenzamide
CID 63928489
3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide
CID 104783349
4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
CID 64519669
3-amino-4-ethoxy-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 64512332

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide (CID 115621030) is N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide is COc1cc(C(=O)N(C)Cc2ncc[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide?
The InChIKey is JHDQKUAUTLUQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-16(8-12-14-5-6-15-12)13(18)9-3-4-10(17(19)20)11(7-9)21-2/h3-7H,8H2,1-2H3,(H,14,15).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide?
N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide has a molecular weight of 290.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 115621030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).