N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide

C16H18N4O3 — CID 94459880

IUPACN-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
SMILESCCNC(=O)c1ccc(N[C@H](C)c2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O3/c1-3-17-16(21)12-7-8-14(15(10-12)20(22)23)19-11(2)13-6-4-5-9-18-13/h4-11,19H,3H2,1-2H3,(H,17,21)/t11-/m1/s1
InChIKeyKRULOBGNMPKFQB-LLVKDONJSA-N
MW314.35 g/mol
LogP2.91
Rot. Bonds6

About N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide

N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide (PubChem CID 94459880) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide.

Molecular Properties

Compound NameN-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
PubChem CID94459880
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
SMILESCCNC(=O)c1ccc(N[C@H](C)c2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O3/c1-3-17-16(21)12-7-8-14(15(10-12)20(22)23)19-11(2)13-6-4-5-9-18-13/h4-11,19H,3H2,1-2H3,(H,17,21)/t11-/m1/s1
InChIKeyKRULOBGNMPKFQB-LLVKDONJSA-N
XLogP2.91
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.91
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

3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 120826536
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
N-(2-morpholin-4-ylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996649
N-cyclopropyl-3-nitro-N-propyl-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 97185514
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996795
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-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119460161
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
N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119613099

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide?
The IUPAC name of N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide (CID 94459880) is N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide.
What is the SMILES notation for N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide?
The canonical SMILES for N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide is CCNC(=O)c1ccc(N[C@H](C)c2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide?
The InChIKey is KRULOBGNMPKFQB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-3-17-16(21)12-7-8-14(15(10-12)20(22)23)19-11(2)13-6-4-5-9-18-13/h4-11,19H,3H2,1-2H3,(H,17,21)/t11-/m1/s1.
What are the key properties of N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide?
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide has a molecular weight of 314.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide is sourced from PubChem (CID 94459880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).