2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide

C15H19N3O4 — CID 57161263

IUPAC2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide
SMILESCC(NC(=O)C(N)C(C)C)c1occ2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C15H19N3O4/c1-8(2)13(16)15(19)17-9(3)14-12-5-4-11(18(20)21)6-10(12)7-22-14/h4-9,13H,16H2,1-3H3,(H,17,19)
InChIKeyPXNVATXETHMXSS-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.50
Rot. Bonds5

About 2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide

2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide (PubChem CID 57161263) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide
PubChem CID57161263
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide
SMILESCC(NC(=O)C(N)C(C)C)c1occ2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C15H19N3O4/c1-8(2)13(16)15(19)17-9(3)14-12-5-4-11(18(20)21)6-10(12)7-22-14/h4-9,13H,16H2,1-3H3,(H,17,19)
InChIKeyPXNVATXETHMXSS-UHFFFAOYSA-N
XLogP2.50
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide?
The IUPAC name of 2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide (CID 57161263) is 2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide.
What is the SMILES notation for 2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide?
The canonical SMILES for 2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide is CC(NC(=O)C(N)C(C)C)c1occ2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide?
The InChIKey is PXNVATXETHMXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-8(2)13(16)15(19)17-9(3)14-12-5-4-11(18(20)21)6-10(12)7-22-14/h4-9,13H,16H2,1-3H3,(H,17,19).
What are the key properties of 2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide?
2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide has a molecular weight of 305.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[1-(5-nitro-2-benzofuran-1-yl)ethyl]butanamide is sourced from PubChem (CID 57161263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).