3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

C20H23N3O4 — CID 8922275

IUPAC3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H23N3O4/c1-16-2-8-19(9-3-16)27-15-10-20(24)22-13-11-21(12-14-22)17-4-6-18(7-5-17)23(25)26/h2-9H,10-15H2,1H3
InChIKeyLIKPDXNNAURDDK-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.02
Rot. Bonds6

About 3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 8922275) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID8922275
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H23N3O4/c1-16-2-8-19(9-3-16)27-15-10-20(24)22-13-11-21(12-14-22)17-4-6-18(7-5-17)23(25)26/h2-9H,10-15H2,1H3
InChIKeyLIKPDXNNAURDDK-UHFFFAOYSA-N
XLogP3.02
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.02
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

1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 2423189
1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 113075303
3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid
CID 4740855
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 31544013
[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2890000
(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4032993
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
2-(2,5-dimethylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2911845
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (CID 8922275) is 3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is Cc1ccc(OCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is LIKPDXNNAURDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-16-2-8-19(9-3-16)27-15-10-20(24)22-13-11-21(12-14-22)17-4-6-18(7-5-17)23(25)26/h2-9H,10-15H2,1H3.
What are the key properties of 3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 369.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 8922275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).