1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine

C19H23N3O4 — CID 38124721

IUPAC1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
SMILESCOc1cccc(N2CCN(Cc3cc([N+](=O)[O-])ccc3OC)CC2)c1
InChIInChI=1S/C19H23N3O4/c1-25-18-5-3-4-16(13-18)21-10-8-20(9-11-21)14-15-12-17(22(23)24)6-7-19(15)26-2/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyZMFBWJDRFMVEHA-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.93
Rot. Bonds6

About 1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine

1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine (PubChem CID 38124721) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
PubChem CID38124721
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
SMILESCOc1cccc(N2CCN(Cc3cc([N+](=O)[O-])ccc3OC)CC2)c1
InChIInChI=1S/C19H23N3O4/c1-25-18-5-3-4-16(13-18)21-10-8-20(9-11-21)14-15-12-17(22(23)24)6-7-19(15)26-2/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyZMFBWJDRFMVEHA-UHFFFAOYSA-N
XLogP2.93
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-(3-methoxyphenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 782035
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25344150
1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 8590975
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031848
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
1-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9372643
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine?
The IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine (CID 38124721) is 1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine is COc1cccc(N2CCN(Cc3cc([N+](=O)[O-])ccc3OC)CC2)c1.
What is the InChIKey of 1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine?
The InChIKey is ZMFBWJDRFMVEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-25-18-5-3-4-16(13-18)21-10-8-20(9-11-21)14-15-12-17(22(23)24)6-7-19(15)26-2/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine?
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine has a molecular weight of 357.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine is sourced from PubChem (CID 38124721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).