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

C13H18N4O4 — CID 60661259

IUPACN-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide
SMILESCCNC(=O)C(C)NC(=O)c1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C13H18N4O4/c1-4-15-12(18)8(2)16-13(19)10-7-9(17(20)21)5-6-11(10)14-3/h5-8,14H,4H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyRMXWYILGCDGPST-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.89
Rot. Bonds6

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

N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide (PubChem CID 60661259) 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]-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide
PubChem CID60661259
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC NameN-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide
SMILESCCNC(=O)C(C)NC(=O)c1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C13H18N4O4/c1-4-15-12(18)8(2)16-13(19)10-7-9(17(20)21)5-6-11(10)14-3/h5-8,14H,4H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyRMXWYILGCDGPST-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

N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 60698893
N-(3-ethylpentan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 63837382
2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
CID 115636044
N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide
CID 62176241
N-(1-cyclopropylethyl)-2-(methylamino)-5-nitrobenzamide
CID 47113861
2-amino-N-[1-(methylamino)-1-oxopropan-2-yl]-5-nitrobenzamide
CID 62059014
N-ethyl-2-(ethylamino)-5-nitrobenzamide
CID 55042507
2-(2-amino-4-nitroanilino)-N-ethylpropanamide
CID 62508456
N-[1-(furan-2-yl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 18116900
N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 24544627
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917
2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide
CID 55890952

Frequently Asked Questions

What is the IUPAC name of N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide (CID 60661259) is N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide is CCNC(=O)C(C)NC(=O)c1cc([N+](=O)[O-])ccc1NC.
What is the InChIKey of N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide?
The InChIKey is RMXWYILGCDGPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-4-15-12(18)8(2)16-13(19)10-7-9(17(20)21)5-6-11(10)14-3/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]-2-(methylamino)-5-nitrobenzamide?
N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-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]-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 60661259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).