1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine

C20H23N3O5 — CID 17494381

IUPAC1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
SMILESCOc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2)cc1
InChIInChI=1S/C20H23N3O5/c1-26-19-4-2-17(3-5-19)22-8-6-21(7-9-22)12-15-10-18(23(24)25)11-16-13-27-14-28-20(15)16/h2-5,10-11H,6-9,12-14H2,1H3
InChIKeySICVGGPWQYPJAA-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.79
Rot. Bonds5

About 1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine

1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine (PubChem CID 17494381) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
PubChem CID17494381
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
SMILESCOc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2)cc1
InChIInChI=1S/C20H23N3O5/c1-26-19-4-2-17(3-5-19)22-8-6-21(7-9-22)12-15-10-18(23(24)25)11-16-13-27-14-28-20(15)16/h2-5,10-11H,6-9,12-14H2,1H3
InChIKeySICVGGPWQYPJAA-UHFFFAOYSA-N
XLogP2.79
TPSA77.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55355616
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24618047
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)piperazine
CID 17482114
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47006679
(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
CID 51565621
N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 42541957
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324406
5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
CID 7896444

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine (CID 17494381) is 1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine is COc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine?
The InChIKey is SICVGGPWQYPJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-26-19-4-2-17(3-5-19)22-8-6-21(7-9-22)12-15-10-18(23(24)25)11-16-13-27-14-28-20(15)16/h2-5,10-11H,6-9,12-14H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine?
1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine has a molecular weight of 385.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine is sourced from PubChem (CID 17494381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).