[4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

C16H17N3O5 — CID 676066

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C16H17N3O5/c1-23-13-5-3-2-4-12(13)17-8-10-18(11-9-17)16(20)14-6-7-15(24-14)19(21)22/h2-7H,8-11H2,1H3
InChIKeyVLHRWDNJVHFQJR-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.16
Rot. Bonds4

About [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 676066) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID676066
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C16H17N3O5/c1-23-13-5-3-2-4-12(13)17-8-10-18(11-9-17)16(20)14-6-7-15(24-14)19(21)22/h2-7H,8-11H2,1H3
InChIKeyVLHRWDNJVHFQJR-UHFFFAOYSA-N
XLogP2.16
TPSA89.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-(2-morpholinophenyl)-5-nitrofuran-2-carboxamide
CID 2996093
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]furan-2-carboxamide
CID 10735128
1-(2-Furoyl)-4-(2-methoxyphenyl)piperazine
CID 595810
(4-Benzylpiperazin-1-yl)(5-nitrofuran-2-yl)methanone
CID 726209
1-(4-Fluorophenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 754118
N-(4-methoxyphenyl)-5-nitrofuran-2-carboxamide
CID 774010
N-(4-morpholin-4-ylphenyl)-5-nitrofuran-2-carboxamide
CID 774021
1-[(5-Nitro-2-furyl)methyl]-4-phenylpiperazine
CID 791226
N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 953649
N-(2-methoxyphenyl)-5-nitrofuran-2-carboxamide
CID 694009
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 1048482
N-[4-(4-benzoyl-1-piperazinyl)phenyl]-5-nitro-2-furamide
CID 2980954

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 676066) is [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is COc1ccccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is VLHRWDNJVHFQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-23-13-5-3-2-4-12(13)17-8-10-18(11-9-17)16(20)14-6-7-15(24-14)19(21)22/h2-7H,8-11H2,1H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 331.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 676066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).