[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone

C21H21N3O6 — CID 19572409

IUPAC[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C21H21N3O6/c25-21(23-11-9-22(10-12-23)14-16-4-3-13-28-16)20-8-7-17(30-20)15-29-19-6-2-1-5-18(19)24(26)27/h1-8,13H,9-12,14-15H2
InChIKeyKCRMGXCIQHTOLT-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.32
Rot. Bonds7

About [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone

[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone (PubChem CID 19572409) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone
PubChem CID19572409
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C21H21N3O6/c25-21(23-11-9-22(10-12-23)14-16-4-3-13-28-16)20-8-7-17(30-20)15-29-19-6-2-1-5-18(19)24(26)27/h1-8,13H,9-12,14-15H2
InChIKeyKCRMGXCIQHTOLT-UHFFFAOYSA-N
XLogP3.32
TPSA102.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19572433
[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572443
[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572459
(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572404
[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19333707
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19325635
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19297096
5-[(2-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19446371
[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325652
2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 55834850
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19323639
[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 44820904

Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone (CID 19572409) is [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone is O=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is KCRMGXCIQHTOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c25-21(23-11-9-22(10-12-23)14-16-4-3-13-28-16)20-8-7-17(30-20)15-29-19-6-2-1-5-18(19)24(26)27/h1-8,13H,9-12,14-15H2.
What are the key properties of [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone?
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 411.41 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19572409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).