1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C19H17N3O4 — CID 2889798

IUPAC1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H17N3O4/c23-19(18-13-14-3-1-2-4-17(14)26-18)21-11-9-20(10-12-21)15-5-7-16(8-6-15)22(24)25/h1-8,13H,9-12H2
InChIKeyRRPAWVRLDCZSHH-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.30
Rot. Bonds3

About 1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone

1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2889798) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2889798
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H17N3O4/c23-19(18-13-14-3-1-2-4-17(14)26-18)21-11-9-20(10-12-21)15-5-7-16(8-6-15)22(24)25/h1-8,13H,9-12H2
InChIKeyRRPAWVRLDCZSHH-UHFFFAOYSA-N
XLogP3.30
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone
CID 32884514
1-benzofuran-2-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2575317
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17091440
1-benzofuran-2-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707484
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
CID 6497049
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 43914501
1-benzofuran-2-yl-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122335220
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 166230750
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43913813
1-benzofuran-2-yl-[4-(6-morpholin-4-ylpyridazin-4-yl)piperazin-1-yl]methanone
CID 122355631
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26865488
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2889798) is 1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is RRPAWVRLDCZSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c23-19(18-13-14-3-1-2-4-17(14)26-18)21-11-9-20(10-12-21)15-5-7-16(8-6-15)22(24)25/h1-8,13H,9-12H2.
What are the key properties of 1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 351.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2889798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).