4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide

C13H18N4O4 — CID 82991891

IUPAC4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
SMILESCCCNC(=O)C(C)Nc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-3-6-15-13(19)8(2)16-10-7-9(12(14)18)4-5-11(10)17(20)21/h4-5,7-8,16H,3,6H2,1-2H3,(H2,14,18)(H,15,19)
InChIKeyAXXUZMPEEWGHLF-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.02
Rot. Bonds7

About 4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide

4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide (PubChem CID 82991891) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
PubChem CID82991891
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
SMILESCCCNC(=O)C(C)Nc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-3-6-15-13(19)8(2)16-10-7-9(12(14)18)4-5-11(10)17(20)21/h4-5,7-8,16H,3,6H2,1-2H3,(H2,14,18)(H,15,19)
InChIKeyAXXUZMPEEWGHLF-UHFFFAOYSA-N
XLogP1.02
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.02
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

4-nitro-3-(pentan-2-ylamino)benzamide
CID 82995572
2-(5-cyano-2-nitroanilino)-N-propylpropanamide
CID 104713564
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194
3-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-4-nitrobenzoic acid
CID 82784729
3-(hexan-2-ylamino)-4-nitrobenzamide
CID 82995731
2-(3-cyano-4-nitroanilino)-N-propylpropanamide
CID 115500237
3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82994831
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938
2-(3-methyl-4-nitroanilino)-N-propylpropanamide
CID 60969921
2-(5-bromo-2-nitroanilino)-N-ethylpropanamide
CID 65341502
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide?
The IUPAC name of 4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide (CID 82991891) is 4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide.
What is the SMILES notation for 4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide?
The canonical SMILES for 4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide is CCCNC(=O)C(C)Nc1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide?
The InChIKey is AXXUZMPEEWGHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-3-6-15-13(19)8(2)16-10-7-9(12(14)18)4-5-11(10)17(20)21/h4-5,7-8,16H,3,6H2,1-2H3,(H2,14,18)(H,15,19).
What are the key properties of 4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide?
4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide has a molecular weight of 294.31 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide is sourced from PubChem (CID 82991891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).