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

C17H18ClN3O2 — CID 763367

IUPAC1-(3-chlorophenyl)-4-[(4-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C17H18ClN3O2/c18-15-2-1-3-17(12-15)20-10-8-19(9-11-20)13-14-4-6-16(7-5-14)21(22)23/h1-7,12H,8-11,13H2
InChIKeyIOAJBCSSLRLQDR-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.57
Rot. Bonds4

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

1-(3-chlorophenyl)-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 763367) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID763367
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name1-(3-chlorophenyl)-4-[(4-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C17H18ClN3O2/c18-15-2-1-3-17(12-15)20-10-8-19(9-11-20)13-14-4-6-16(7-5-14)21(22)23/h1-7,12H,8-11,13H2
InChIKeyIOAJBCSSLRLQDR-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-4-(3-chlorophenyl)piperazine
CID 413525
1-(2-Chlorophenyl)-4-(2-phenylethyl)piperazine
CID 409926
1-(3-Chlorophenyl)-4-(2-phenylethyl)piperazine
CID 2845469
1-(2-Chlorophenyl)-4-(3-phenylpropyl)piperazine
CID 2845629
1-(4-Chloro-phenyl)-4-(3-phenyl-propyl)-piperazine
CID 3299322
1-[(4-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 2162901
1-(2-Chlorobenzyl)-4-phenylpiperazine
CID 765042
1-(4-Chlorophenyl)-4-(2-phenylethyl)piperazine
CID 2845455
1-Benzyl-4-(4-chlorophenyl)piperazine
CID 233199
1-(3-Chlorophenyl)-4-(3-phenylpropyl)piperazine
CID 4992580
1-(4-Nitrophenyl)-4-(4-nitrophenethyl)piperazine
CID 21278908
1-[2-(4-Nitrophenyl)ethyl]-4-phenylpiperazine
CID 44328165

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[(4-nitrophenyl)methyl]piperazine (CID 763367) is 1-(3-chlorophenyl)-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[(4-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is IOAJBCSSLRLQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-15-2-1-3-17(12-15)20-10-8-19(9-11-20)13-14-4-6-16(7-5-14)21(22)23/h1-7,12H,8-11,13H2.
What are the key properties of 1-(3-chlorophenyl)-4-[(4-nitrophenyl)methyl]piperazine?
1-(3-chlorophenyl)-4-[(4-nitrophenyl)methyl]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)-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 763367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).