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

C19H23N3O3 — CID 737879

IUPAC1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
SMILESCOc1cccc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C19H23N3O3/c1-25-19-4-2-3-17(13-19)15-21-11-9-20(10-12-21)14-16-5-7-18(8-6-16)22(23)24/h2-8,13H,9-12,14-15H2,1H3
InChIKeyXIJFQUIYWGHABG-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.92
Rot. Bonds6

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

1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 737879) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID737879
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
SMILESCOc1cccc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C19H23N3O3/c1-25-19-4-2-3-17(13-19)15-21-11-9-20(10-12-21)14-16-5-7-18(8-6-16)22(23)24/h2-8,13H,9-12,14-15H2,1H3
InChIKeyXIJFQUIYWGHABG-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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Related Compounds

1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 166400942
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19323206
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-[(4-ethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 2168286
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine (CID 737879) is 1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine is COc1cccc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is XIJFQUIYWGHABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-25-19-4-2-3-17(13-19)15-21-11-9-20(10-12-21)14-16-5-7-18(8-6-16)22(23)24/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
1-[(3-methoxyphenyl)methyl]-4-[(4-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-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 737879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).