1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine

C17H18ClN3O2 — CID 2838608

IUPAC1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C17H18ClN3O2/c18-15-3-1-2-14(12-15)13-19-8-10-20(11-9-19)16-4-6-17(7-5-16)21(22)23/h1-7,12H,8-11,13H2
InChIKeyUHHCLTUUWUBPAG-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.57
Rot. Bonds4

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

1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine (PubChem CID 2838608) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine
PubChem CID2838608
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C17H18ClN3O2/c18-15-3-1-2-14(12-15)13-19-8-10-20(11-9-19)16-4-6-17(7-5-16)21(22)23/h1-7,12H,8-11,13H2
InChIKeyUHHCLTUUWUBPAG-UHFFFAOYSA-N
XLogP3.57
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine (CID 2838608) is 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is UHHCLTUUWUBPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-15-3-1-2-14(12-15)13-19-8-10-20(11-9-19)16-4-6-17(7-5-16)21(22)23/h1-7,12H,8-11,13H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine?
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 331.80 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 2838608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).