3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide

C20H19N3O5 — CID 7160091

IUPAC3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
SMILESCC(C)CC(=O)Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIInChI=1S/C20H19N3O5/c1-12(2)11-17(24)22-18-15-5-3-4-6-16(15)28-19(18)20(25)21-13-7-9-14(10-8-13)23(26)27/h3-10,12H,11H2,1-2H3,(H,21,25)(H,22,24)
InChIKeySYPRYGNLVLEBTN-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.58
Rot. Bonds6

About 3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide

3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide (PubChem CID 7160091) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
PubChem CID7160091
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
SMILESCC(C)CC(=O)Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIInChI=1S/C20H19N3O5/c1-12(2)11-17(24)22-18-15-5-3-4-6-16(15)28-19(18)20(25)21-13-7-9-14(10-8-13)23(26)27/h3-10,12H,11H2,1-2H3,(H,21,25)(H,22,24)
InChIKeySYPRYGNLVLEBTN-UHFFFAOYSA-N
XLogP4.58
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.58
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-(butanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 7160085
3-[[2-(2-methylphenoxy)acetyl]amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 16814848
3-(cyclopentanecarbonylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 7160097
3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 16814793
N-(2-fluorophenyl)-3-(3-methylbutanoylamino)-1-benzofuran-2-carboxamide
CID 7116978
N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 16814634
3-(butanoylamino)-N-(4-fluorophenyl)-1-benzofuran-2-carboxamide
CID 7117000
3-[(4-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 3517374
N-(4-methoxyphenyl)-3-(propanoylamino)-1-benzofuran-2-carboxamide
CID 7116970
3-acetamido-N-(4-ethylphenyl)-1-benzofuran-2-carboxamide
CID 7501768
N-(3,4-dimethylphenyl)-3-(propanoylamino)-1-benzofuran-2-carboxamide
CID 7204937
N-(4-ethoxyphenyl)-3-[[2-(4-ethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
CID 20875357

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide (CID 7160091) is 3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide is CC(C)CC(=O)Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2ccccc12.
What is the InChIKey of 3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide?
The InChIKey is SYPRYGNLVLEBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-12(2)11-17(24)22-18-15-5-3-4-6-16(15)28-19(18)20(25)21-13-7-9-14(10-8-13)23(26)27/h3-10,12H,11H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide?
3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide has a molecular weight of 381.39 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 7160091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).