1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine

C17H18ClN3O2 — CID 785844

IUPAC1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-15-5-7-16(8-6-15)20-11-9-19(10-12-20)13-14-3-1-2-4-17(14)21(22)23/h1-8H,9-13H2
InChIKeyFJQTUYNXSGGQIO-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.57
Rot. Bonds4

About 1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine

1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine (PubChem CID 785844) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
PubChem CID785844
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-15-5-7-16(8-6-15)20-11-9-19(10-12-20)13-14-3-1-2-4-17(14)21(22)23/h1-8H,9-13H2
InChIKeyFJQTUYNXSGGQIO-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-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
1-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine
CID 764693
1-(3-methoxyphenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 782035
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061
1-(4-chlorophenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71602582
1-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine
CID 750588
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
(2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 169448150
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine (CID 785844) is 1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine?
The InChIKey is FJQTUYNXSGGQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-15-5-7-16(8-6-15)20-11-9-19(10-12-20)13-14-3-1-2-4-17(14)21(22)23/h1-8H,9-13H2.
What are the key properties of 1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine?
1-(4-chlorophenyl)-4-[(2-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-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 785844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).