[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone

C20H23N3O4 — CID 2890000

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H23N3O4/c1-2-15-27-19-9-3-16(4-10-19)20(24)22-13-11-21(12-14-22)17-5-7-18(8-6-17)23(25)26/h3-10H,2,11-15H2,1H3
InChIKeyVUWKQDLKVVJRHR-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.35
Rot. Bonds6

About [4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone

[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone (PubChem CID 2890000) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
PubChem CID2890000
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H23N3O4/c1-2-15-27-19-9-3-16(4-10-19)20(24)22-13-11-21(12-14-22)17-5-7-18(8-6-17)23(25)26/h3-10H,2,11-15H2,1H3
InChIKeyVUWKQDLKVVJRHR-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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

(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4032993
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2980715
[4-(4-fluorophenoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 16568601
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772551
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 39566306
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

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone (CID 2890000) is [4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone is CCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone?
The InChIKey is VUWKQDLKVVJRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-2-15-27-19-9-3-16(4-10-19)20(24)22-13-11-21(12-14-22)17-5-7-18(8-6-17)23(25)26/h3-10H,2,11-15H2,1H3.
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone?
[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone has a molecular weight of 369.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone is sourced from PubChem (CID 2890000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).