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

C13H15N5O3 — CID 115549162

IUPACN-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)N(C)Cc2ncc[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-14-10-5-3-4-9(12(10)18(20)21)13(19)17(2)8-11-15-6-7-16-11/h3-7,14H,8H2,1-2H3,(H,15,16)
InChIKeyBEZHKVAFCSBZLJ-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.63
Rot. Bonds5

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

N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide (PubChem CID 115549162) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
PubChem CID115549162
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)N(C)Cc2ncc[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-14-10-5-3-4-9(12(10)18(20)21)13(19)17(2)8-11-15-6-7-16-11/h3-7,14H,8H2,1-2H3,(H,15,16)
InChIKeyBEZHKVAFCSBZLJ-UHFFFAOYSA-N
XLogP1.63
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
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

2-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 64516996
4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide
CID 64511500
N-(1H-imidazol-2-ylmethyl)-N-methylnaphthalene-1-carboxamide
CID 63928694
N-(1H-imidazol-2-ylmethyl)-N,2,3-trimethylbenzamide
CID 63930376
N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 104554331
N-methyl-3-(methylamino)-2-nitro-N-pyridin-3-ylbenzamide
CID 115549122
N-methyl-3-(methylamino)-2-nitro-N-phenylbenzamide
CID 115548256
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115548904
1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea
CID 64512305
4-bromo-2-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 63940212
2-hydroxy-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzamide
CID 63929949
5-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(methylamino)pyridine-4-carboxamide
CID 114923790

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide (CID 115549162) is N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide is CNc1cccc(C(=O)N(C)Cc2ncc[nH]2)c1[N+](=O)[O-].
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
The InChIKey is BEZHKVAFCSBZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-14-10-5-3-4-9(12(10)18(20)21)13(19)17(2)8-11-15-6-7-16-11/h3-7,14H,8H2,1-2H3,(H,15,16).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide has a molecular weight of 289.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 115549162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).