1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine

C17H20N4O3 — CID 120910353

IUPAC1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
SMILESCOc1ccc(CN2CCNCC2c2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O3/c1-24-17-3-2-13(10-15(17)21(22)23)12-20-9-8-19-11-16(20)14-4-6-18-7-5-14/h2-7,10,16,19H,8-9,11-12H2,1H3
InChIKeyUCEGDLCJTSFCCN-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.14
Rot. Bonds5

About 1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine

1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine (PubChem CID 120910353) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
PubChem CID120910353
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
SMILESCOc1ccc(CN2CCNCC2c2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O3/c1-24-17-3-2-13(10-15(17)21(22)23)12-20-9-8-19-11-16(20)14-4-6-18-7-5-14/h2-7,10,16,19H,8-9,11-12H2,1H3
InChIKeyUCEGDLCJTSFCCN-UHFFFAOYSA-N
XLogP2.14
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
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

2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 120771010
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
1-[(4-methoxy-3-nitrophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 87013517
1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine
CID 120910824
1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910405
2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)piperazine
CID 110109334
2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine
CID 21331832
1-[(3,5-dimethylphenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910126
1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-pyridin-4-ylpiperazine
CID 120910574
1-[(4-methoxy-3,5-dimethylphenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120909955
methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120839066
1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120846326

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine (CID 120910353) is 1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine is COc1ccc(CN2CCNCC2c2ccncc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine?
The InChIKey is UCEGDLCJTSFCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-24-17-3-2-13(10-15(17)21(22)23)12-20-9-8-19-11-16(20)14-4-6-18-7-5-14/h2-7,10,16,19H,8-9,11-12H2,1H3.
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine?
1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine has a molecular weight of 328.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine is sourced from PubChem (CID 120910353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).