N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide

C13H18N4O4 — CID 62176241

IUPACN-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide
SMILESCCNC(=O)C(C)NC(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-4-15-12(18)8(2)16-13(19)10-7-9(14-3)5-6-11(10)17(20)21/h5-8,14H,4H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyKAAVAXVUJWPFPZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.89
Rot. Bonds6

About N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide

N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide (PubChem CID 62176241) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide
PubChem CID62176241
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC NameN-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide
SMILESCCNC(=O)C(C)NC(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-4-15-12(18)8(2)16-13(19)10-7-9(14-3)5-6-11(10)17(20)21/h5-8,14H,4H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyKAAVAXVUJWPFPZ-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

5-hydrazinyl-N-[1-(methylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 62249335
N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide
CID 62170077
N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide
CID 60661259
5-fluoro-2-nitro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 61041542
2-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-5-nitropyridine-4-carboxamide
CID 103732129
5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 62174870
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzamide
CID 55042834
2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide
CID 107123111
N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide
CID 114944100
N-(cyclopentylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 62168648
N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide
CID 62177960

Frequently Asked Questions

What is the IUPAC name of N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide (CID 62176241) is N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide is CCNC(=O)C(C)NC(=O)c1cc(NC)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide?
The InChIKey is KAAVAXVUJWPFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-4-15-12(18)8(2)16-13(19)10-7-9(14-3)5-6-11(10)17(20)21/h5-8,14H,4H2,1-3H3,(H,15,18)(H,16,19).
What are the key properties of N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide?
N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-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 N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 62176241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).