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

C25H25N3O5 — CID 45105058

IUPAC(4-nitrophenyl) 4-[[3-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(Oc2cccc(CN3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c2)cc1
InChIInChI=1S/C25H25N3O5/c1-19-5-9-22(10-6-19)32-24-4-2-3-20(17-24)18-26-13-15-27(16-14-26)25(29)33-23-11-7-21(8-12-23)28(30)31/h2-12,17H,13-16,18H2,1H3
InChIKeyPNDGXRXVUAOTAB-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.01
Rot. Bonds6

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

(4-nitrophenyl) 4-[[3-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 45105058) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[[3-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[[3-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate
PubChem CID45105058
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name(4-nitrophenyl) 4-[[3-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(Oc2cccc(CN3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c2)cc1
InChIInChI=1S/C25H25N3O5/c1-19-5-9-22(10-6-19)32-24-4-2-3-20(17-24)18-26-13-15-27(16-14-26)25(29)33-23-11-7-21(8-12-23)28(30)31/h2-12,17H,13-16,18H2,1H3
InChIKeyPNDGXRXVUAOTAB-UHFFFAOYSA-N
XLogP5.01
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.01
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

Jzl-195
CID 46232606
Dimethyl-carbamic acid (R)-2-methyl-1-[2-(4-nitro-phenoxy)-ethyl]-2,3-dihydro-1H-benzo[c]azepin-7-yl ester
CID 11762106
[2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
CID 17862022
4-Nitrophenyl 4-(Hydroxydiphenylmethyl)piperidine-1-carboxylate
CID 45104437
4-Nitrophenyl 4-Benzylpiperazine-1-carboxylate
CID 45104861
[(1S)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
CID 68818600
[(1R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
CID 68944274
1-Benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine oxalate
CID 2978070
4-Nitrophenyl 4-(bis(4-fluorophenyl)methyl)piperazine-1-carboxylate
CID 25021166
4-Nitrophenyl 4-(hydroxybis(4-methoxyphenyl)methyl)piperidine-1-carboxylate
CID 25021168
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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[[3-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[[3-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate (CID 45105058) is (4-nitrophenyl) 4-[[3-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[[3-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[[3-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate is Cc1ccc(Oc2cccc(CN3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c2)cc1.
What is the InChIKey of (4-nitrophenyl) 4-[[3-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is PNDGXRXVUAOTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-19-5-9-22(10-6-19)32-24-4-2-3-20(17-24)18-26-13-15-27(16-14-26)25(29)33-23-11-7-21(8-12-23)28(30)31/h2-12,17H,13-16,18H2,1H3.
What are the key properties of (4-nitrophenyl) 4-[[3-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate?
(4-nitrophenyl) 4-[[3-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 5.01, 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-(4-methylphenoxy)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 45105058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).