N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide

C18H19N3O5 — CID 8926951

IUPACN-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-3-26-16-10-5-4-9-15(16)20-17(22)12(2)19-18(23)13-7-6-8-14(11-13)21(24)25/h4-12H,3H2,1-2H3,(H,19,23)(H,20,22)/t12-/m0/s1
InChIKeyFJJXAPIAZVRCHB-LBPRGKRZSA-N
MW357.37 g/mol
LogP2.75
Rot. Bonds7

About N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide

N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 8926951) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID8926951
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC NameN-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-3-26-16-10-5-4-9-15(16)20-17(22)12(2)19-18(23)13-7-6-8-14(11-13)21(24)25/h4-12H,3H2,1-2H3,(H,19,23)(H,20,22)/t12-/m0/s1
InChIKeyFJJXAPIAZVRCHB-LBPRGKRZSA-N
XLogP2.75
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.75
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

N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342835
N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342944
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168074
2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone
CID 110825014
N-[2-(4-ethoxyphenoxy)phenyl]-3-nitrobenzamide
CID 7925385
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9138806
3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119211447
3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 9138986
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
CID 9138833

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide (CID 8926951) is N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide is CCOc1ccccc1NC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is FJJXAPIAZVRCHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-3-26-16-10-5-4-9-15(16)20-17(22)12(2)19-18(23)13-7-6-8-14(11-13)21(24)25/h4-12H,3H2,1-2H3,(H,19,23)(H,20,22)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 357.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 8926951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).