N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide

C13H19N3O4 — CID 82988680

IUPACN-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NC(C)COC)c1
InChIInChI=1S/C13H19N3O4/c1-4-14-13(17)10-5-6-12(16(18)19)11(7-10)15-9(2)8-20-3/h5-7,9,15H,4,8H2,1-3H3,(H,14,17)
InChIKeyYRHASULWKSBKDP-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.79
Rot. Bonds7

About N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide

N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide (PubChem CID 82988680) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide
PubChem CID82988680
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NC(C)COC)c1
InChIInChI=1S/C13H19N3O4/c1-4-14-13(17)10-5-6-12(16(18)19)11(7-10)15-9(2)8-20-3/h5-7,9,15H,4,8H2,1-3H3,(H,14,17)
InChIKeyYRHASULWKSBKDP-UHFFFAOYSA-N
XLogP1.79
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.79
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

2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342
N-ethyl-3-(2-methylpentan-3-ylamino)-4-nitrobenzamide
CID 82989839
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
N-ethyl-3-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82990089
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993
3-(2-ethoxyethylamino)-N-ethyl-4-nitrobenzamide
CID 82988884
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
CID 82988616
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
N-ethyl-4-(1-methoxypropan-2-ylamino)benzamide
CID 62534322
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide?
The IUPAC name of N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide (CID 82988680) is N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide.
What is the SMILES notation for N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide?
The canonical SMILES for N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide is CCNC(=O)c1ccc([N+](=O)[O-])c(NC(C)COC)c1.
What is the InChIKey of N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide?
The InChIKey is YRHASULWKSBKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-14-13(17)10-5-6-12(16(18)19)11(7-10)15-9(2)8-20-3/h5-7,9,15H,4,8H2,1-3H3,(H,14,17).
What are the key properties of N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide?
N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide is sourced from PubChem (CID 82988680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).