N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide

C13H15N5O3 — CID 115548920

IUPACN-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)NCCn2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-14-11-4-2-3-10(12(11)18(20)21)13(19)16-6-8-17-7-5-15-9-17/h2-5,7,9,14H,6,8H2,1H3,(H,16,19)
InChIKeyJLAJWHYIWJMWAM-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.26
Rot. Bonds6

About N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide

N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide (PubChem CID 115548920) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide
PubChem CID115548920
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)NCCn2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-14-11-4-2-3-10(12(11)18(20)21)13(19)16-6-8-17-7-5-15-9-17/h2-5,7,9,14H,6,8H2,1H3,(H,16,19)
InChIKeyJLAJWHYIWJMWAM-UHFFFAOYSA-N
XLogP1.26
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
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-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 115548921
N-(2-imidazol-1-ylethyl)-2-(methylamino)benzamide
CID 61375960
2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide
CID 115931104
3-(methylamino)-2-nitro-N-pentylbenzamide
CID 115548093
5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 60630197
2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide
CID 61325737
3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80804235
3-(methylamino)-2-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 115548346
3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide
CID 115548695
2,3-difluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 62649023
3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide
CID 115548768

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide (CID 115548920) is N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide is CNc1cccc(C(=O)NCCn2ccnc2)c1[N+](=O)[O-].
What is the InChIKey of N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide?
The InChIKey is JLAJWHYIWJMWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-14-11-4-2-3-10(12(11)18(20)21)13(19)16-6-8-17-7-5-15-9-17/h2-5,7,9,14H,6,8H2,1H3,(H,16,19).
What are the key properties of N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide?
N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide has a molecular weight of 289.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 115548920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).