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

C17H17Cl2N3O2 — CID 1376942

IUPAC1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)ccc1Cl
InChIInChI=1S/C17H17Cl2N3O2/c18-14-2-4-15(5-3-14)21-9-7-20(8-10-21)12-13-1-6-16(19)17(11-13)22(23)24/h1-6,11H,7-10,12H2
InChIKeyIKQREFHXTBXPQN-UHFFFAOYSA-N
MW366.25 g/mol
LogP4.22
Rot. Bonds4

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

1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine (PubChem CID 1376942) has the molecular formula C17H17Cl2N3O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine
PubChem CID1376942
Molecular FormulaC17H17Cl2N3O2
Molecular Weight366.25 g/mol
Exact Mass365.07
IUPAC Name1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)ccc1Cl
InChIInChI=1S/C17H17Cl2N3O2/c18-14-2-4-15(5-3-14)21-9-7-20(8-10-21)12-13-1-6-16(19)17(11-13)22(23)24/h1-6,11H,7-10,12H2
InChIKeyIKQREFHXTBXPQN-UHFFFAOYSA-N
XLogP4.22
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine (CID 1376942) is 1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine is O=[N+]([O-])c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine?
The InChIKey is IKQREFHXTBXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2/c18-14-2-4-15(5-3-14)21-9-7-20(8-10-21)12-13-1-6-16(19)17(11-13)22(23)24/h1-6,11H,7-10,12H2.
What are the key properties of 1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine?
1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine has a molecular weight of 366.25 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-nitrophenyl)methyl]-4-(4-chlorophenyl)piperazine is sourced from PubChem (CID 1376942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).