3-(3-methoxy-4-nitroanilino)butanamide

C11H15N3O4 — CID 115684995

IUPAC3-(3-methoxy-4-nitroanilino)butanamide
SMILESCOc1cc(NC(C)CC(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-7(5-11(12)15)13-8-3-4-9(14(16)17)10(6-8)18-2/h3-4,6-7,13H,5H2,1-2H3,(H2,12,15)
InChIKeyJFYADTASOQTYMN-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.28
Rot. Bonds6

About 3-(3-methoxy-4-nitroanilino)butanamide

3-(3-methoxy-4-nitroanilino)butanamide (PubChem CID 115684995) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-(3-methoxy-4-nitroanilino)butanamide.

Molecular Properties

Compound Name3-(3-methoxy-4-nitroanilino)butanamide
PubChem CID115684995
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-(3-methoxy-4-nitroanilino)butanamide
SMILESCOc1cc(NC(C)CC(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-7(5-11(12)15)13-8-3-4-9(14(16)17)10(6-8)18-2/h3-4,6-7,13H,5H2,1-2H3,(H2,12,15)
InChIKeyJFYADTASOQTYMN-UHFFFAOYSA-N
XLogP1.28
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.28
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

3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
N-hexan-3-yl-3-methoxy-4-nitroaniline
CID 63671484
N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline
CID 97217982
N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline
CID 75374087
N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline
CID 63670300
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate
CID 83003318
methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683
N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide
CID 63671283

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-nitroanilino)butanamide?
The IUPAC name of 3-(3-methoxy-4-nitroanilino)butanamide (CID 115684995) is 3-(3-methoxy-4-nitroanilino)butanamide.
What is the SMILES notation for 3-(3-methoxy-4-nitroanilino)butanamide?
The canonical SMILES for 3-(3-methoxy-4-nitroanilino)butanamide is COc1cc(NC(C)CC(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methoxy-4-nitroanilino)butanamide?
The InChIKey is JFYADTASOQTYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-7(5-11(12)15)13-8-3-4-9(14(16)17)10(6-8)18-2/h3-4,6-7,13H,5H2,1-2H3,(H2,12,15).
What are the key properties of 3-(3-methoxy-4-nitroanilino)butanamide?
3-(3-methoxy-4-nitroanilino)butanamide has a molecular weight of 253.26 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-nitroanilino)butanamide is sourced from PubChem (CID 115684995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).