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

C18H21N3O3 — CID 782292

IUPAC1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1cccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C18H21N3O3/c1-24-18-7-3-5-16(13-18)20-10-8-19(9-11-20)14-15-4-2-6-17(12-15)21(22)23/h2-7,12-13H,8-11,14H2,1H3
InChIKeyNQFYBFBKUGELSD-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.93
Rot. Bonds5

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

1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 782292) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID782292
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1cccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C18H21N3O3/c1-24-18-7-3-5-16(13-18)20-10-8-19(9-11-20)14-15-4-2-6-17(12-15)21(22)23/h2-7,12-13H,8-11,14H2,1H3
InChIKeyNQFYBFBKUGELSD-UHFFFAOYSA-N
XLogP2.93
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.93
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-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-(3-methoxyphenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 782035
2-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 171998649
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
N'-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]-3-nitrobenzohydrazide
CID 55354434
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine (CID 782292) is 1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine is COc1cccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is NQFYBFBKUGELSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-18-7-3-5-16(13-18)20-10-8-19(9-11-20)14-15-4-2-6-17(12-15)21(22)23/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine?
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine has a molecular weight of 327.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 782292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).