4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide

C13H18N4O4 — CID 78969779

IUPAC4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
SMILESCCNC(=O)C(C)Nc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-4-15-12(18)8(2)16-10-6-5-9(13(19)14-3)7-11(10)17(20)21/h5-8,16H,4H2,1-3H3,(H,14,19)(H,15,18)
InChIKeyMTFRUKRYZBYIIZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.89
Rot. Bonds6

About 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide

4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide (PubChem CID 78969779) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
PubChem CID78969779
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
SMILESCCNC(=O)C(C)Nc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-4-15-12(18)8(2)16-10-6-5-9(13(19)14-3)7-11(10)17(20)21/h5-8,16H,4H2,1-3H3,(H,14,19)(H,15,18)
InChIKeyMTFRUKRYZBYIIZ-UHFFFAOYSA-N
XLogP0.89
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.89
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-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969756
4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
CID 61467854
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
3-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-4-nitrobenzoic acid
CID 82784729
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993
4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
CID 115644193
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
4-[1-(furan-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
CID 78969781
4-(1-cyclopropylethylamino)-N-ethyl-3-nitrobenzamide
CID 82990994
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide (CID 78969779) is 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide is CCNC(=O)C(C)Nc1ccc(C(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide?
The InChIKey is MTFRUKRYZBYIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-4-15-12(18)8(2)16-10-6-5-9(13(19)14-3)7-11(10)17(20)21/h5-8,16H,4H2,1-3H3,(H,14,19)(H,15,18).
What are the key properties of 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide?
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide has a molecular weight of 294.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 78969779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).