1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine

C19H23N3O4 — CID 2838017

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESCOc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1
InChIInChI=1S/C19H23N3O4/c1-25-18-8-3-15(19(13-18)26-2)14-20-9-11-21(12-10-20)16-4-6-17(7-5-16)22(23)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyJZBSULNWXIPUAV-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.93
Rot. Bonds6

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

1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine (PubChem CID 2838017) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
PubChem CID2838017
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESCOc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1
InChIInChI=1S/C19H23N3O4/c1-25-18-8-3-15(19(13-18)26-2)14-20-9-11-21(12-10-20)16-4-6-17(7-5-16)22(23)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyJZBSULNWXIPUAV-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 6456141
7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8590683
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 8590975
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 72950986
4-[(2,4-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)morpholine
CID 77271766
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 17494381
2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol
CID 1377367

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine (CID 2838017) is 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine is COc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is JZBSULNWXIPUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-25-18-8-3-15(19(13-18)26-2)14-20-9-11-21(12-10-20)16-4-6-17(7-5-16)22(23)24/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine?
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)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-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 2838017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).