N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide

C13H20N4O3 — CID 80788196

IUPACN-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide
SMILESCCCNc1cc(NCC(=O)NCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-3-5-15-10-6-11(8-12(7-10)17(19)20)16-9-13(18)14-4-2/h6-8,15-16H,3-5,9H2,1-2H3,(H,14,18)
InChIKeyXTMPNHWINGUAGS-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.96
Rot. Bonds8

About N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide

N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide (PubChem CID 80788196) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide
PubChem CID80788196
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide
SMILESCCCNc1cc(NCC(=O)NCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-3-5-15-10-6-11(8-12(7-10)17(19)20)16-9-13(18)14-4-2/h6-8,15-16H,3-5,9H2,1-2H3,(H,14,18)
InChIKeyXTMPNHWINGUAGS-UHFFFAOYSA-N
XLogP1.96
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.96
H-Bond Donors ≤ 53
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-ethyl-2-[3-(ethylamino)-5-nitroanilino]acetamide
CID 80788070
N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
CID 80788354
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
N-ethyl-2-[3-nitro-5-(propylamino)anilino]propanamide
CID 80783432
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
N-ethyl-2-[[5-(propylamino)-3-pyridinyl]amino]acetamide
CID 113423725
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80848348
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80803479
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide?
The IUPAC name of N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide (CID 80788196) is N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide.
What is the SMILES notation for N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide?
The canonical SMILES for N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide is CCCNc1cc(NCC(=O)NCC)cc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide?
The InChIKey is XTMPNHWINGUAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-5-15-10-6-11(8-12(7-10)17(19)20)16-9-13(18)14-4-2/h6-8,15-16H,3-5,9H2,1-2H3,(H,14,18).
What are the key properties of N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide?
N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide has a molecular weight of 280.33 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide is sourced from PubChem (CID 80788196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).