N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide

C12H18N4O3 — CID 82988821

IUPACN-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NCCNC)c1
InChIInChI=1S/C12H18N4O3/c1-3-14-12(17)9-4-5-11(16(18)19)10(8-9)15-7-6-13-2/h4-5,8,13,15H,3,6-7H2,1-2H3,(H,14,17)
InChIKeyHEHXZZPQMDKMFT-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.98
Rot. Bonds7

About N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide

N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide (PubChem CID 82988821) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
PubChem CID82988821
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NCCNC)c1
InChIInChI=1S/C12H18N4O3/c1-3-14-12(17)9-4-5-11(16(18)19)10(8-9)15-7-6-13-2/h4-5,8,13,15H,3,6-7H2,1-2H3,(H,14,17)
InChIKeyHEHXZZPQMDKMFT-UHFFFAOYSA-N
XLogP0.98
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
CID 82990107
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
3-(2-ethoxyethylamino)-N-ethyl-4-nitrobenzamide
CID 82988884
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
CID 82988616
N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide
CID 106430353
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide
CID 106170804
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide
CID 62681723
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
N-ethyl-4-nitro-3-(thiophen-2-ylmethylamino)benzamide
CID 82989813
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342
N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide
CID 82989833

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide?
The IUPAC name of N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide (CID 82988821) is N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide.
What is the SMILES notation for N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide?
The canonical SMILES for N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide is CCNC(=O)c1ccc([N+](=O)[O-])c(NCCNC)c1.
What is the InChIKey of N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide?
The InChIKey is HEHXZZPQMDKMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-14-12(17)9-4-5-11(16(18)19)10(8-9)15-7-6-13-2/h4-5,8,13,15H,3,6-7H2,1-2H3,(H,14,17).
What are the key properties of N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide?
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide is sourced from PubChem (CID 82988821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).