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

C19H23N3O3 — CID 791208

IUPAC1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
SMILESCCOc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H23N3O3/c1-2-25-19-6-4-3-5-18(19)21-13-11-20(12-14-21)15-16-7-9-17(10-8-16)22(23)24/h3-10H,2,11-15H2,1H3
InChIKeyYZGMXWBPEGGFID-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.32
Rot. Bonds6

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

1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 791208) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID791208
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
SMILESCCOc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H23N3O3/c1-2-25-19-6-4-3-5-18(19)21-13-11-20(12-14-21)15-16-7-9-17(10-8-16)22(23)24/h3-10H,2,11-15H2,1H3
InChIKeyYZGMXWBPEGGFID-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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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Related Compounds

4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
CID 754014
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8703723
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
1-(2-ethoxyphenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 2845250
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole
CID 29427799
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
2-[(2-ethoxyphenoxy)methyl]-4-[(4-nitrophenyl)methyl]morpholine
CID 11176211
1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine
CID 1317592
1-(4-nitrophenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 2846057
2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
CID 2095519

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine (CID 791208) is 1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine is CCOc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is YZGMXWBPEGGFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-2-25-19-6-4-3-5-18(19)21-13-11-20(12-14-21)15-16-7-9-17(10-8-16)22(23)24/h3-10H,2,11-15H2,1H3.
What are the key properties of 1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine?
1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 341.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 791208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).