4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide

C12H17N3O4 — CID 78977308

IUPAC4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC(C)COC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-8(7-19-3)14-10-5-4-9(12(16)13-2)6-11(10)15(17)18/h4-6,8,14H,7H2,1-3H3,(H,13,16)
InChIKeyVZIIPJQQNNXQEA-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.40
Rot. Bonds6

About 4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide

4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide (PubChem CID 78977308) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
PubChem CID78977308
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC(C)COC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-8(7-19-3)14-10-5-4-9(12(16)13-2)6-11(10)15(17)18/h4-6,8,14H,7H2,1-3H3,(H,13,16)
InChIKeyVZIIPJQQNNXQEA-UHFFFAOYSA-N
XLogP1.40
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
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-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 95149393
N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide
CID 82988680
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969779
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969756
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 133311868
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
CID 115644193
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide
CID 133287460

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide (CID 78977308) is 4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NC(C)COC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide?
The InChIKey is VZIIPJQQNNXQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(7-19-3)14-10-5-4-9(12(16)13-2)6-11(10)15(17)18/h4-6,8,14H,7H2,1-3H3,(H,13,16).
What are the key properties of 4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide?
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide has a molecular weight of 267.28 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 78977308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).