1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone

C25H30N4O5 — CID 144568998

IUPAC1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCc1ccccc1N1CCN(C(=O)C2CCCN(C(=O)COc3ccccc3[N+](=O)[O-])C2)CC1
InChIInChI=1S/C25H30N4O5/c1-19-7-2-3-9-21(19)26-13-15-27(16-14-26)25(31)20-8-6-12-28(17-20)24(30)18-34-23-11-5-4-10-22(23)29(32)33/h2-5,7,9-11,20H,6,8,12-18H2,1H3
InChIKeyIQAVHQDWPDOCSE-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.87
Rot. Bonds6

About 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone

1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone (PubChem CID 144568998) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
PubChem CID144568998
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCc1ccccc1N1CCN(C(=O)C2CCCN(C(=O)COc3ccccc3[N+](=O)[O-])C2)CC1
InChIInChI=1S/C25H30N4O5/c1-19-7-2-3-9-21(19)26-13-15-27(16-14-26)25(31)20-8-6-12-28(17-20)24(30)18-34-23-11-5-4-10-22(23)29(32)33/h2-5,7,9-11,20H,6,8,12-18H2,1H3
InChIKeyIQAVHQDWPDOCSE-UHFFFAOYSA-N
XLogP2.87
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.87
H-Bond Donors ≤ 50
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

1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
1-[2-(2,3-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092118
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 134020517
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 27825590
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 55413269
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521
1-[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 55813432
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone (CID 144568998) is 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone is Cc1ccccc1N1CCN(C(=O)C2CCCN(C(=O)COc3ccccc3[N+](=O)[O-])C2)CC1.
What is the InChIKey of 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The InChIKey is IQAVHQDWPDOCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-19-7-2-3-9-21(19)26-13-15-27(16-14-26)25(31)20-8-6-12-28(17-20)24(30)18-34-23-11-5-4-10-22(23)29(32)33/h2-5,7,9-11,20H,6,8,12-18H2,1H3.
What are the key properties of 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone?
1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone has a molecular weight of 466.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 144568998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).