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

C18H21N3O3 — CID 21331832

IUPAC2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(C2CNCCN2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O3/c1-24-17-8-4-15(5-9-17)18-12-19-10-11-20(18)13-14-2-6-16(7-3-14)21(22)23/h2-9,18-19H,10-13H2,1H3
InChIKeyCWHVYARMIBEAPH-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.75
Rot. Bonds5

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

2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine (PubChem CID 21331832) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine
PubChem CID21331832
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(C2CNCCN2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O3/c1-24-17-8-4-15(5-9-17)18-12-19-10-11-20(18)13-14-2-6-16(7-3-14)21(22)23/h2-9,18-19H,10-13H2,1H3
InChIKeyCWHVYARMIBEAPH-UHFFFAOYSA-N
XLogP2.75
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
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

(2R)-1-benzyl-2-(4-methoxyphenyl)piperazine
CID 99906556
2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)piperazine
CID 110109334
1-benzyl-2-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine
CID 101217629
methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate
CID 90948577
1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910353
1-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768234
2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid
CID 91207736
2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 46266484
2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 120771010
1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile
CID 81154378
2-[(2R)-2-(4-methoxyphenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 125001743
1-[(4-ethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910643

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine (CID 21331832) is 2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine is COc1ccc(C2CNCCN2Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is CWHVYARMIBEAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-17-8-4-15(5-9-17)18-12-19-10-11-20(18)13-14-2-6-16(7-3-14)21(22)23/h2-9,18-19H,10-13H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine?
2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 327.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 21331832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).