N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide

C14H21N3O3 — CID 82990993

IUPACN-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
SMILESCCCC(C)Nc1ccc(C(=O)NCC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-6-10(3)16-12-8-7-11(14(18)15-5-2)9-13(12)17(19)20/h7-10,16H,4-6H2,1-3H3,(H,15,18)
InChIKeyCLUPQKIIFLHTFE-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.94
Rot. Bonds7

About N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide

N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide (PubChem CID 82990993) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide.

Molecular Properties

Compound NameN-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
PubChem CID82990993
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
SMILESCCCC(C)Nc1ccc(C(=O)NCC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-6-10(3)16-12-8-7-11(14(18)15-5-2)9-13(12)17(19)20/h7-10,16H,4-6H2,1-3H3,(H,15,18)
InChIKeyCLUPQKIIFLHTFE-UHFFFAOYSA-N
XLogP2.94
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.94
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,N-dimethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990248
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
4-(1-cyclopropylethylamino)-N-ethyl-3-nitrobenzamide
CID 82990994
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide
CID 99919199
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749
3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82991232
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969779
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide
CID 82988680
N-ethyl-3-(2-methylpentan-3-ylamino)-4-nitrobenzamide
CID 82989839

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide?
The IUPAC name of N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide (CID 82990993) is N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide.
What is the SMILES notation for N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide?
The canonical SMILES for N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide is CCCC(C)Nc1ccc(C(=O)NCC)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide?
The InChIKey is CLUPQKIIFLHTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-6-10(3)16-12-8-7-11(14(18)15-5-2)9-13(12)17(19)20/h7-10,16H,4-6H2,1-3H3,(H,15,18).
What are the key properties of N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide?
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide has a molecular weight of 279.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide is sourced from PubChem (CID 82990993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).