3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile

C16H20N4O4 — CID 54788015

IUPAC3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C16H20N4O4/c1-13(24-15-5-3-14(4-6-15)20(22)23)16(21)19-11-9-18(10-12-19)8-2-7-17/h3-6,13H,2,8-12H2,1H3
InChIKeyCEBJMUXYTFCUJM-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.42
Rot. Bonds6

About 3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile

3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile (PubChem CID 54788015) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
PubChem CID54788015
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C16H20N4O4/c1-13(24-15-5-3-14(4-6-15)20(22)23)16(21)19-11-9-18(10-12-19)8-2-7-17/h3-6,13H,2,8-12H2,1H3
InChIKeyCEBJMUXYTFCUJM-UHFFFAOYSA-N
XLogP1.42
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.42
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'}

Analyze 3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788123
4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 47079281
2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2970972
(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one
CID 42561110
ethyl 1-[2-(4-nitrophenoxy)propanoyl]piperidine-4-carboxylate
CID 17230843
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
CID 54788326
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
(2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one
CID 29092174
(2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7865994
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
2-(4-ethylphenoxy)-1-[4-(3-hydroxypropyl)piperazin-1-yl]propan-1-one
CID 111434630

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile (CID 54788015) is 3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile is CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile?
The InChIKey is CEBJMUXYTFCUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-13(24-15-5-3-14(4-6-15)20(22)23)16(21)19-11-9-18(10-12-19)8-2-7-17/h3-6,13H,2,8-12H2,1H3.
What are the key properties of 3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile?
3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile has a molecular weight of 332.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54788015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).