1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride

C18H23ClN4O4 — CID 120755450

IUPAC1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCOc1ccc(OCCN2CCNCC2c2cccnc2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C18H22N4O4.ClH/c1-25-15-4-5-18(16(11-15)22(23)24)26-10-9-21-8-7-20-13-17(21)14-3-2-6-19-12-14;/h2-6,11-12,17,20H,7-10,13H2,1H3;1H
InChIKeyOROCXUMFISMZDI-UHFFFAOYSA-N
MW394.86 g/mol
LogP2.45
Rot. Bonds7

About 1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride

1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride (PubChem CID 120755450) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride
PubChem CID120755450
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC Name1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCOc1ccc(OCCN2CCNCC2c2cccnc2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C18H22N4O4.ClH/c1-25-15-4-5-18(16(11-15)22(23)24)26-10-9-21-8-7-20-13-17(21)14-3-2-6-19-12-14;/h2-6,11-12,17,20H,7-10,13H2,1H3;1H
InChIKeyOROCXUMFISMZDI-UHFFFAOYSA-N
XLogP2.45
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.45
H-Bond Donors ≤ 51
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-[2-(3-chlorophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755613
4-[2-(2-pyridin-3-ylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 120755301
1-[2-(2,5-dichlorophenoxy)ethyl]-2-pyridin-3-ylpiperazine
CID 120756020
1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine
CID 120754265
1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755563
1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754286
1-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768234
2-pyridin-3-yl-1-(2-pyridin-3-ylethyl)piperazine;dihydrochloride
CID 120755310
1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910353
1-[(4-methoxy-3-methylphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120767890
2-(2-pyridin-3-ylpiperazin-1-yl)ethanamine
CID 120754253
3-[(2R)-1-[2-(4-methoxy-2-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine
CID 40805651

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The IUPAC name of 1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride (CID 120755450) is 1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride.
What is the SMILES notation for 1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The canonical SMILES for 1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride is COc1ccc(OCCN2CCNCC2c2cccnc2)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The InChIKey is OROCXUMFISMZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4.ClH/c1-25-15-4-5-18(16(11-15)22(23)24)26-10-9-21-8-7-20-13-17(21)14-3-2-6-19-12-14;/h2-6,11-12,17,20H,7-10,13H2,1H3;1H.
What are the key properties of 1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride?
1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride is sourced from PubChem (CID 120755450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).