4-(2-but-3-enoxyethylamino)-3-nitrobenzamide

C13H17N3O4 — CID 103853769

IUPAC4-(2-but-3-enoxyethylamino)-3-nitrobenzamide
SMILESC=CCCOCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-2-3-7-20-8-6-15-11-5-4-10(13(14)17)9-12(11)16(18)19/h2,4-5,9,15H,1,3,6-8H2,(H2,14,17)
InChIKeyBKSOWFIWWFONKY-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.70
Rot. Bonds9

About 4-(2-but-3-enoxyethylamino)-3-nitrobenzamide

4-(2-but-3-enoxyethylamino)-3-nitrobenzamide (PubChem CID 103853769) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylamino)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-but-3-enoxyethylamino)-3-nitrobenzamide
PubChem CID103853769
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-(2-but-3-enoxyethylamino)-3-nitrobenzamide
SMILESC=CCCOCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-2-3-7-20-8-6-15-11-5-4-10(13(14)17)9-12(11)16(18)19/h2,4-5,9,15H,1,3,6-8H2,(H2,14,17)
InChIKeyBKSOWFIWWFONKY-UHFFFAOYSA-N
XLogP1.70
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde
CID 106405179
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
ethyl 4-(but-3-enylamino)-3-nitrobenzoate
CID 90930827
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
CID 26448987
5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline
CID 103853707
N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline
CID 106404833
4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
CID 82991923

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxyethylamino)-3-nitrobenzamide?
The IUPAC name of 4-(2-but-3-enoxyethylamino)-3-nitrobenzamide (CID 103853769) is 4-(2-but-3-enoxyethylamino)-3-nitrobenzamide.
What is the SMILES notation for 4-(2-but-3-enoxyethylamino)-3-nitrobenzamide?
The canonical SMILES for 4-(2-but-3-enoxyethylamino)-3-nitrobenzamide is C=CCCOCCNc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-but-3-enoxyethylamino)-3-nitrobenzamide?
The InChIKey is BKSOWFIWWFONKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-3-7-20-8-6-15-11-5-4-10(13(14)17)9-12(11)16(18)19/h2,4-5,9,15H,1,3,6-8H2,(H2,14,17).
What are the key properties of 4-(2-but-3-enoxyethylamino)-3-nitrobenzamide?
4-(2-but-3-enoxyethylamino)-3-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enoxyethylamino)-3-nitrobenzamide is sourced from PubChem (CID 103853769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).