3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide

C13H18N4O4 — CID 106277693

IUPAC3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCC(C)(C)C(N)=O)c1
InChIInChI=1S/C13H18N4O4/c1-13(2,12(14)19)7-16-9-6-8(11(18)15-3)4-5-10(9)17(20)21/h4-6,16H,7H2,1-3H3,(H2,14,19)(H,15,18)
InChIKeyJGDMJPUYJILCPR-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.88
Rot. Bonds6

About 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide

3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide (PubChem CID 106277693) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
PubChem CID106277693
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCC(C)(C)C(N)=O)c1
InChIInChI=1S/C13H18N4O4/c1-13(2,12(14)19)7-16-9-6-8(11(18)15-3)4-5-10(9)17(20)21/h4-6,16H,7H2,1-3H3,(H2,14,19)(H,15,18)
InChIKeyJGDMJPUYJILCPR-UHFFFAOYSA-N
XLogP0.88
TPSA127.36 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 ≤ 50.88
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

3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605
3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
CID 82988408
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide
CID 82988873
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772
3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide (CID 106277693) is 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(NCC(C)(C)C(N)=O)c1.
What is the InChIKey of 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide?
The InChIKey is JGDMJPUYJILCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-13(2,12(14)19)7-16-9-6-8(11(18)15-3)4-5-10(9)17(20)21/h4-6,16H,7H2,1-3H3,(H2,14,19)(H,15,18).
What are the key properties of 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide?
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide has a molecular weight of 294.31 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 106277693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).