(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone

C22H27N3O5 — CID 2984528

IUPAC(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H27N3O5/c1-3-4-15-30-18-7-5-17(6-8-18)22(26)24-13-11-23(12-14-24)20-10-9-19(29-2)16-21(20)25(27)28/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyPLJFLYNESCCKBI-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.74
Rot. Bonds8

About (4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone

(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2984528) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2984528
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H27N3O5/c1-3-4-15-30-18-7-5-17(6-8-18)22(26)24-13-11-23(12-14-24)20-10-9-19(29-2)16-21(20)25(27)28/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyPLJFLYNESCCKBI-UHFFFAOYSA-N
XLogP3.74
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2969584
(4-tert-butylphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2952451
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4032993
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 17102874
(2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 3928743
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 3369566
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839035

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone (CID 2984528) is (4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is PLJFLYNESCCKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-3-4-15-30-18-7-5-17(6-8-18)22(26)24-13-11-23(12-14-24)20-10-9-19(29-2)16-21(20)25(27)28/h5-10,16H,3-4,11-15H2,1-2H3.
What are the key properties of (4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 413.47 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2984528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).