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

C19H23N3O3 — CID 2162643

IUPAC1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H23N3O3/c1-25-19-7-5-16(6-8-19)14-20-9-11-21(12-10-20)15-17-3-2-4-18(13-17)22(23)24/h2-8,13H,9-12,14-15H2,1H3
InChIKeySLHOMGHARGUKCH-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.92
Rot. Bonds6

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

1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 2162643) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID2162643
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H23N3O3/c1-25-19-7-5-16(6-8-19)14-20-9-11-21(12-10-20)15-17-3-2-4-18(13-17)22(23)24/h2-8,13H,9-12,14-15H2,1H3
InChIKeySLHOMGHARGUKCH-UHFFFAOYSA-N
XLogP2.92
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine (CID 2162643) is 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine is COc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is SLHOMGHARGUKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-25-19-7-5-16(6-8-19)14-20-9-11-21(12-10-20)15-17-3-2-4-18(13-17)22(23)24/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine has a molecular weight of 341.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 2162643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).