N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide

C17H16N4O3 — CID 39964771

IUPACN-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O3/c1-10-9-12(7-8-15(10)21(23)24)17(22)18-11(2)16-19-13-5-3-4-6-14(13)20-16/h3-9,11H,1-2H3,(H,18,22)(H,19,20)/t11-/m1/s1
InChIKeySJAHXYCNTFHRPC-LLVKDONJSA-N
MW324.34 g/mol
LogP3.27
Rot. Bonds4

About N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide

N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide (PubChem CID 39964771) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
PubChem CID39964771
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O3/c1-10-9-12(7-8-15(10)21(23)24)17(22)18-11(2)16-19-13-5-3-4-6-14(13)20-16/h3-9,11H,1-2H3,(H,18,22)(H,19,20)/t11-/m1/s1
InChIKeySJAHXYCNTFHRPC-LLVKDONJSA-N
XLogP3.27
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
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

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 920428
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 2156760
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-fluorobenzamide
CID 18116392
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide
CID 92519664
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-methoxybenzamide
CID 18116381
4-(aminomethyl)-N-[1-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 82546053
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfinylbenzamide
CID 78806018
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
CID 18107744
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 55943106
N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 17493309
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 9366048
2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide
CID 43890079

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide (CID 39964771) is N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is SJAHXYCNTFHRPC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-10-9-12(7-8-15(10)21(23)24)17(22)18-11(2)16-19-13-5-3-4-6-14(13)20-16/h3-9,11H,1-2H3,(H,18,22)(H,19,20)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 324.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 39964771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).