(5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C16H17N3O4 — CID 2920969

IUPAC(5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)co1
InChIInChI=1S/C16H17N3O4/c1-12-10-13(11-23-12)16(20)18-8-6-17(7-9-18)14-2-4-15(5-3-14)19(21)22/h2-5,10-11H,6-9H2,1H3
InChIKeyXYLUSPCVEHBNMU-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.46
Rot. Bonds3

About (5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2920969) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2920969
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name(5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)co1
InChIInChI=1S/C16H17N3O4/c1-12-10-13(11-23-12)16(20)18-8-6-17(7-9-18)14-2-4-15(5-3-14)19(21)22/h2-5,10-11H,6-9H2,1H3
InChIKeyXYLUSPCVEHBNMU-UHFFFAOYSA-N
XLogP2.46
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.46
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

2-methyl-N-(2-methyl-3-nitrophenyl)furan-3-carboxamide
CID 1244137
2,5-dimethyl-N-(2-morpholinophenyl)-3-furamide
CID 2811740
(2,5-Dimethylfuran-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 7661798
(2,5-Dimethylfuran-3-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 7676900
N-(4-fluorophenyl)-1-(2-methyl-3-furoyl)-3-piperidinamine
CID 24817365
(2,5-Dimethylfuran-3-yl)[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2916309
(2,5-Dimethylfuran-3-yl)(4-phenylpiperazin-1-yl)methanone
CID 2366104
4-(2,5-Dimethyl-3-furoyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3418820
1-[1-(2,5-Dimethyl-3-furoyl)-3-piperidinyl]-4-(4-fluorophenyl)piperazine
CID 24791452
N-(3,4-dimethylphenyl)-1-(2-methyl-3-furoyl)-3-piperidinamine
CID 24817120
1-[1-(2-Methyl-3-furoyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24818889
(2,5-Dimethylfuran-3-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2450345

Frequently Asked Questions

What is the IUPAC name of (5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2920969) is (5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)co1.
What is the InChIKey of (5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is XYLUSPCVEHBNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-12-10-13(11-23-12)16(20)18-8-6-17(7-9-18)14-2-4-15(5-3-14)19(21)22/h2-5,10-11H,6-9H2,1H3.
What are the key properties of (5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 315.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2920969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).