4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one

C17H25N3O5 — CID 60567246

IUPAC4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCOCCOCCCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N3O5/c1-24-13-14-25-12-4-7-17(21)19-10-8-18(9-11-19)15-5-2-3-6-16(15)20(22)23/h2-3,5-6H,4,7-14H2,1H3
InChIKeyCANJRPQOQZYJNB-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.69
Rot. Bonds9

About 4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one

4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one (PubChem CID 60567246) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
PubChem CID60567246
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCOCCOCCCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N3O5/c1-24-13-14-25-12-4-7-17(21)19-10-8-18(9-11-19)15-5-2-3-6-16(15)20(22)23/h2-3,5-6H,4,7-14H2,1H3
InChIKeyCANJRPQOQZYJNB-UHFFFAOYSA-N
XLogP1.69
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 27825501
N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide
CID 31235669
2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide
CID 38632796
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992
2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120983662
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 27825004
(2R)-1-methoxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 7108149
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 4878382
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567573
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 27740983

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one (CID 60567246) is 4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one is COCCOCCCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is CANJRPQOQZYJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-24-13-14-25-12-4-7-17(21)19-10-8-18(9-11-19)15-5-2-3-6-16(15)20(22)23/h2-3,5-6H,4,7-14H2,1H3.
What are the key properties of 4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one?
4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 351.40 g/mol, XLogP of 1.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 60567246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).