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

C24H25N3O5 — CID 19297096

IUPAC[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESCc1ccc(CN2CCN(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)CC2)cc1
InChIInChI=1S/C24H25N3O5/c1-18-2-4-19(5-3-18)16-25-12-14-26(15-13-25)24(28)23-11-10-22(32-23)17-31-21-8-6-20(7-9-21)27(29)30/h2-11H,12-17H2,1H3
InChIKeyYGJYXOFMXKEHKI-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.03
Rot. Bonds7

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

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone (PubChem CID 19297096) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
PubChem CID19297096
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESCc1ccc(CN2CCN(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)CC2)cc1
InChIInChI=1S/C24H25N3O5/c1-18-2-4-19(5-3-18)16-25-12-14-26(15-13-25)24(28)23-11-10-22(32-23)17-31-21-8-6-20(7-9-21)27(29)30/h2-11H,12-17H2,1H3
InChIKeyYGJYXOFMXKEHKI-UHFFFAOYSA-N
XLogP4.03
TPSA89.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.03
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

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19325635
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19572433
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19292910
[5-[(3-chlorophenoxy)methyl]furan-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297059
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19323639
[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331408
1-[4-[[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19325489
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 78829498
[4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 4766134
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone
CID 19297067
[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333950

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone (CID 19297096) is [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone is Cc1ccc(CN2CCN(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)CC2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is YGJYXOFMXKEHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-18-2-4-19(5-3-18)16-25-12-14-26(15-13-25)24(28)23-11-10-22(32-23)17-31-21-8-6-20(7-9-21)27(29)30/h2-11H,12-17H2,1H3.
What are the key properties of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone?
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 435.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19297096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).