3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide

C12H16N4O4 — CID 82994972

IUPAC3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide
SMILESCN(C)C(=O)CCNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-15(2)11(17)5-6-14-9-7-8(12(13)18)3-4-10(9)16(19)20/h3-4,7,14H,5-6H2,1-2H3,(H2,13,18)
InChIKeyFWXFVFVWNUQGIU-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.58
Rot. Bonds6

About 3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide

3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide (PubChem CID 82994972) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide
PubChem CID82994972
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide
SMILESCN(C)C(=O)CCNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-15(2)11(17)5-6-14-9-7-8(12(13)18)3-4-10(9)16(19)20/h3-4,7,14H,5-6H2,1-2H3,(H2,13,18)
InChIKeyFWXFVFVWNUQGIU-UHFFFAOYSA-N
XLogP0.58
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.58
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

3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82990657
3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide
CID 83030808
4-nitro-3-(3-sulfamoylpropylamino)benzamide
CID 82995123
4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
CID 82991923
4-nitro-3-(prop-2-enylamino)benzamide
CID 82995657
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide
CID 63076224
3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988689
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide?
The IUPAC name of 3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide (CID 82994972) is 3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide.
What is the SMILES notation for 3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide?
The canonical SMILES for 3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide is CN(C)C(=O)CCNc1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide?
The InChIKey is FWXFVFVWNUQGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-15(2)11(17)5-6-14-9-7-8(12(13)18)3-4-10(9)16(19)20/h3-4,7,14H,5-6H2,1-2H3,(H2,13,18).
What are the key properties of 3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide?
3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide has a molecular weight of 280.28 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide is sourced from PubChem (CID 82994972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).