3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide

C20H21N3O5 — CID 70265477

IUPAC3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide
SMILESO=C(NCCCCNCC1Oc2ccccc2C1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O5/c24-19-16-8-1-2-9-17(16)28-18(19)13-21-10-3-4-11-22-20(25)14-6-5-7-15(12-14)23(26)27/h1-2,5-9,12,18,21H,3-4,10-11,13H2,(H,22,25)
InChIKeyYGBHQXRQGZLKSY-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.34
Rot. Bonds9

About 3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide

3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide (PubChem CID 70265477) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide
PubChem CID70265477
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide
SMILESO=C(NCCCCNCC1Oc2ccccc2C1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O5/c24-19-16-8-1-2-9-17(16)28-18(19)13-21-10-3-4-11-22-20(25)14-6-5-7-15(12-14)23(26)27/h1-2,5-9,12,18,21H,3-4,10-11,13H2,(H,22,25)
InChIKeyYGBHQXRQGZLKSY-UHFFFAOYSA-N
XLogP2.34
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 134025655
N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
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N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
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N-benzyl-3-nitro(11C)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide?
The IUPAC name of 3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide (CID 70265477) is 3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide?
The canonical SMILES for 3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide is O=C(NCCCCNCC1Oc2ccccc2C1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide?
The InChIKey is YGBHQXRQGZLKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-19-16-8-1-2-9-17(16)28-18(19)13-21-10-3-4-11-22-20(25)14-6-5-7-15(12-14)23(26)27/h1-2,5-9,12,18,21H,3-4,10-11,13H2,(H,22,25).
What are the key properties of 3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide?
3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide has a molecular weight of 383.40 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-[(3-oxo-1-benzofuran-2-yl)methylamino]butyl]benzamide is sourced from PubChem (CID 70265477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).