[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone

C24H24ClN3O5 — CID 19323639

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESCc1cc(OCc2ccc(C(=O)N3CCN(Cc4cccc(Cl)c4)CC3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H24ClN3O5/c1-17-13-20(5-7-22(17)28(30)31)32-16-21-6-8-23(33-21)24(29)27-11-9-26(10-12-27)15-18-3-2-4-19(25)14-18/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyJIALKNOBQJDOCL-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.69
Rot. Bonds7

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone (PubChem CID 19323639) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone
PubChem CID19323639
Molecular FormulaC24H24ClN3O5
Molecular Weight469.93 g/mol
Exact Mass469.14
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESCc1cc(OCc2ccc(C(=O)N3CCN(Cc4cccc(Cl)c4)CC3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H24ClN3O5/c1-17-13-20(5-7-22(17)28(30)31)32-16-21-6-8-23(33-21)24(29)27-11-9-26(10-12-27)15-18-3-2-4-19(25)14-18/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyJIALKNOBQJDOCL-UHFFFAOYSA-N
XLogP4.69
TPSA89.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.69
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

[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331408
[5-[(3-chlorophenoxy)methyl]furan-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297059
1-[4-[[5-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19323623
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19297096
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19325635
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
(4-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
CID 19297368
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
CID 19323614
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 19291101
1-[4-[[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19325489

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone (CID 19323639) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone is Cc1cc(OCc2ccc(C(=O)N3CCN(Cc4cccc(Cl)c4)CC3)o2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is JIALKNOBQJDOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-17-13-20(5-7-22(17)28(30)31)32-16-21-6-8-23(33-21)24(29)27-11-9-26(10-12-27)15-18-3-2-4-19(25)14-18/h2-8,13-14H,9-12,15-16H2,1H3.
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 469.93 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19323639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).