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

C13H18N4O4 — CID 103823299

IUPAC4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide
SMILESCNC(=O)C(C)(C)CNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-13(2,12(19)15-3)7-16-9-5-4-8(11(14)18)6-10(9)17(20)21/h4-6,16H,7H2,1-3H3,(H2,14,18)(H,15,19)
InChIKeyVKLAFSXOXIYTNG-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.88
Rot. Bonds6

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

4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide (PubChem CID 103823299) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide
PubChem CID103823299
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide
SMILESCNC(=O)C(C)(C)CNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-13(2,12(19)15-3)7-16-9-5-4-8(11(14)18)6-10(9)17(20)21/h4-6,16H,7H2,1-3H3,(H2,14,18)(H,15,19)
InChIKeyVKLAFSXOXIYTNG-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

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CID 103823168
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CID 60507737
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
2-(4-carbamoyl-2-nitroanilino)acetic acid
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4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-[(4-amino-2,3-dimethylbut-2-enyl)amino]-3-nitrobenzamide
CID 138523828
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide
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4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide?
The IUPAC name of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide (CID 103823299) is 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide?
The canonical SMILES for 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide is CNC(=O)C(C)(C)CNc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide?
The InChIKey is VKLAFSXOXIYTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-13(2,12(19)15-3)7-16-9-5-4-8(11(14)18)6-10(9)17(20)21/h4-6,16H,7H2,1-3H3,(H2,14,18)(H,15,19).
What are the key properties of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide?
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-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 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide is sourced from PubChem (CID 103823299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).