5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide

C12H16N4O4 — CID 62174870

IUPAC5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
SMILESCNC(=O)CCNC(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-13-8-3-4-10(16(19)20)9(7-8)12(18)15-6-5-11(17)14-2/h3-4,7,13H,5-6H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyKWUNYQVWRPNLLK-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.50
Rot. Bonds6

About 5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide

5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide (PubChem CID 62174870) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
PubChem CID62174870
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
SMILESCNC(=O)CCNC(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-13-8-3-4-10(16(19)20)9(7-8)12(18)15-6-5-11(17)14-2/h3-4,7,13H,5-6H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyKWUNYQVWRPNLLK-UHFFFAOYSA-N
XLogP0.50
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.50
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

5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide
CID 62181569
N-(2-cyclopentylethyl)-5-(methylamino)-2-nitrobenzamide
CID 62180578
N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide
CID 62177960
N-(cyclopentylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 62168648
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide
CID 107122001
N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide
CID 62176241
N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide
CID 114944100
N-(4-fluorophenyl)-5-(methylamino)-2-nitrobenzamide
CID 62167428
N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 64525572
N-(2-fluorophenyl)-5-(methylamino)-2-nitrobenzamide
CID 62166566
5-hydrazinyl-2-nitro-N-pentylbenzamide
CID 55052453

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide?
The IUPAC name of 5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide (CID 62174870) is 5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide.
What is the SMILES notation for 5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide?
The canonical SMILES for 5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide is CNC(=O)CCNC(=O)c1cc(NC)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide?
The InChIKey is KWUNYQVWRPNLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-13-8-3-4-10(16(19)20)9(7-8)12(18)15-6-5-11(17)14-2/h3-4,7,13H,5-6H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of 5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide?
5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide has a molecular weight of 280.28 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide is sourced from PubChem (CID 62174870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).