1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine

C24H26N4O4 — CID 91246630

IUPAC1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
SMILESCOc1cc(CN2CCN(c3ccccn3)CC2)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C24H26N4O4/c1-31-22-15-20(17-26-11-13-27(14-12-26)24-9-5-6-10-25-24)21(28(29)30)16-23(22)32-18-19-7-3-2-4-8-19/h2-10,15-16H,11-14,17-18H2,1H3
InChIKeyBRBYWJVATVZEOK-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.90
Rot. Bonds8

About 1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine

1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine (PubChem CID 91246630) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
PubChem CID91246630
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
SMILESCOc1cc(CN2CCN(c3ccccn3)CC2)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C24H26N4O4/c1-31-22-15-20(17-26-11-13-27(14-12-26)24-9-5-6-10-25-24)21(28(29)30)16-23(22)32-18-19-7-3-2-4-8-19/h2-10,15-16H,11-14,17-18H2,1H3
InChIKeyBRBYWJVATVZEOK-UHFFFAOYSA-N
XLogP3.90
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
CID 17367222
1-pyridin-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 791258
3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole
CID 2162914
ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate
CID 18403871
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride
CID 18403870
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine
CID 62699573
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2901057
2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 119106640

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine (CID 91246630) is 1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine is COc1cc(CN2CCN(c3ccccn3)CC2)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of 1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine?
The InChIKey is BRBYWJVATVZEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-31-22-15-20(17-26-11-13-27(14-12-26)24-9-5-6-10-25-24)21(28(29)30)16-23(22)32-18-19-7-3-2-4-8-19/h2-10,15-16H,11-14,17-18H2,1H3.
What are the key properties of 1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine?
1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine has a molecular weight of 434.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 91246630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).