N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide

C13H18N4O4 — CID 82992823

IUPACN-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCC(=O)NC(C)C)c1
InChIInChI=1S/C13H18N4O4/c1-8(2)16-12(18)7-15-10-6-9(13(19)14-3)4-5-11(10)17(20)21/h4-6,8,15H,7H2,1-3H3,(H,14,19)(H,16,18)
InChIKeyPPSSWLZHMJQHHG-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.89
Rot. Bonds6

About N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide

N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide (PubChem CID 82992823) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
PubChem CID82992823
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC NameN-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCC(=O)NC(C)C)c1
InChIInChI=1S/C13H18N4O4/c1-8(2)16-12(18)7-15-10-6-9(13(19)14-3)4-5-11(10)17(20)21/h4-6,8,15H,7H2,1-3H3,(H,14,19)(H,16,18)
InChIKeyPPSSWLZHMJQHHG-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

2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
CID 82993036
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
CID 82988408
N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide
CID 82989014
N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide
CID 49430481

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide?
The IUPAC name of N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide (CID 82992823) is N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide.
What is the SMILES notation for N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide?
The canonical SMILES for N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide is CNC(=O)c1ccc([N+](=O)[O-])c(NCC(=O)NC(C)C)c1.
What is the InChIKey of N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide?
The InChIKey is PPSSWLZHMJQHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-8(2)16-12(18)7-15-10-6-9(13(19)14-3)4-5-11(10)17(20)21/h4-6,8,15H,7H2,1-3H3,(H,14,19)(H,16,18).
What are the key properties of N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide?
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide 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-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide is sourced from PubChem (CID 82992823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).