3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide

C21H21N5O3 — CID 55996168

IUPAC3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
SMILESCC(NC(=O)c1ccc(NC(C)c2ccccn2)c([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C21H21N5O3/c1-14(17-7-3-5-11-22-17)24-19-10-9-16(13-20(19)26(28)29)21(27)25-15(2)18-8-4-6-12-23-18/h3-15,24H,1-2H3,(H,25,27)
InChIKeyJNHXNWYZKKUXBO-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.05
Rot. Bonds7

About 3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide

3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide (PubChem CID 55996168) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide.

Molecular Properties

Compound Name3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
PubChem CID55996168
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
SMILESCC(NC(=O)c1ccc(NC(C)c2ccccn2)c([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C21H21N5O3/c1-14(17-7-3-5-11-22-17)24-19-10-9-16(13-20(19)26(28)29)21(27)25-15(2)18-8-4-6-12-23-18/h3-15,24H,1-2H3,(H,25,27)
InChIKeyJNHXNWYZKKUXBO-UHFFFAOYSA-N
XLogP4.05
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.05
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

(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide
CID 17402957
N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119613099
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 120826536
N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55997944
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562
N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119565077
N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide
CID 99781849
3-nitro-N-piperidin-3-yl-4-(1-pyridin-2-ylethylamino)benzamide
CID 119424565
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119455434

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide?
The IUPAC name of 3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide (CID 55996168) is 3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide.
What is the SMILES notation for 3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide?
The canonical SMILES for 3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide is CC(NC(=O)c1ccc(NC(C)c2ccccn2)c([N+](=O)[O-])c1)c1ccccn1.
What is the InChIKey of 3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide?
The InChIKey is JNHXNWYZKKUXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14(17-7-3-5-11-22-17)24-19-10-9-16(13-20(19)26(28)29)21(27)25-15(2)18-8-4-6-12-23-18/h3-15,24H,1-2H3,(H,25,27).
What are the key properties of 3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide?
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide has a molecular weight of 391.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide is sourced from PubChem (CID 55996168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).