(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate

C24H23N3O5 — CID 46232606

IUPAC(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C24H23N3O5/c28-24(32-22-11-9-20(10-12-22)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-21-6-2-1-3-7-21/h1-12,17H,13-16,18H2
InChIKeyQNYRAEKLMNDRFY-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.70
Rot. Bonds6

About (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate

(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 46232606) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID46232606
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C24H23N3O5/c28-24(32-22-11-9-20(10-12-22)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-21-6-2-1-3-7-21/h1-12,17H,13-16,18H2
InChIKeyQNYRAEKLMNDRFY-UHFFFAOYSA-N
XLogP4.70
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.70
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-Nitrophenyl 4-(Hydroxydiphenylmethyl)piperidine-1-carboxylate
CID 45104437
4-Nitrophenyl 4-Benzylpiperazine-1-carboxylate
CID 45104861
1-Benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine oxalate
CID 2978070
1-(4-Fluoro-benzyl)-4-(4-nitro-phenoxymethyl)-piperidine
CID 10831286
4-Nitrophenyl 4-(bis(4-fluorophenyl)methyl)piperazine-1-carboxylate
CID 25021166
Ethyl 4-[3-[4-(2-nitrophenyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335389
Ethyl 4-[3-[4-(4-nitrophenyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335412
4-Nitrophenyl 4-(3-(3-(Trifluoromethyl)phenoxy)benzyl)piperazine-1-carboxylate
CID 45103520
4-Nitrophenyl 2,2-Diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 45104535
(4-Nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 45104537
4-Nitrophenyl 4-(Hydroxybis(3-methoxyphenyl)methyl)piperidine-1-carboxylate
CID 45104759
4-Nitrophenyl 4-(Naphthalen-2-ylmethyl)piperazine-1-carboxylate
CID 45104859

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate (CID 46232606) is (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is QNYRAEKLMNDRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c28-24(32-22-11-9-20(10-12-22)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-21-6-2-1-3-7-21/h1-12,17H,13-16,18H2.
What are the key properties of (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate?
(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 46232606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).