2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

C21H25N3O3 — CID 10522997

IUPAC2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H25N3O3/c25-21(17-19-10-4-5-11-20(19)24(26)27)23-15-13-22(14-16-23)12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11H,6,9,12-17H2
InChIKeyCBUHEWSZFIJEIZ-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.91
Rot. Bonds7

About 2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (PubChem CID 10522997) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
PubChem CID10522997
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H25N3O3/c25-21(17-19-10-4-5-11-20(19)24(26)27)23-15-13-22(14-16-23)12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11H,6,9,12-17H2
InChIKeyCBUHEWSZFIJEIZ-UHFFFAOYSA-N
XLogP2.91
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-Bis(4-nitrobenzoyl)piperazine
CID 3092238
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
N-Methyl-2-(2-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10044490
N-Methyl-2-(3-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10316899
4-Chloro-1-methyl-3-(2-nitro-phenyl)-1H-quinolin-2-one
CID 701941
1-(4-Nitrophenyl)-4-[(4-nitrophenyl)acetyl]piperazine
CID 2837966
(4-Methylpiperazin-1-yl)(2-nitrophenyl)methanone
CID 686511
1-(Morpholin-4-yl)-2-(2-nitrophenyl)ethan-1-one
CID 827569
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-phenylethanone
CID 2837888
N-methyl-N-(2-{1-[(3-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553632
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911
(4-Methyl-3-nitrophenyl)(4-methylpiperazin-1-yl)methanone
CID 762145

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (CID 10522997) is 2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of 2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The InChIKey is CBUHEWSZFIJEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-21(17-19-10-4-5-11-20(19)24(26)27)23-15-13-22(14-16-23)12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11H,6,9,12-17H2.
What are the key properties of 2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 10522997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).