2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate

C17H25N3O4 — CID 138983165

IUPAC2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate
SMILESCCCCC(=O)OCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H25N3O4/c1-2-3-4-17(21)24-14-13-18-9-11-19(12-10-18)15-5-7-16(8-6-15)20(22)23/h5-8H,2-4,9-14H2,1H3
InChIKeyQPXSDIORPJZCMU-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.45
Rot. Bonds8

About 2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate

2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate (PubChem CID 138983165) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate
PubChem CID138983165
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate
SMILESCCCCC(=O)OCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H25N3O4/c1-2-3-4-17(21)24-14-13-18-9-11-19(12-10-18)15-5-7-16(8-6-15)20(22)23/h5-8H,2-4,9-14H2,1H3
InChIKeyQPXSDIORPJZCMU-UHFFFAOYSA-N
XLogP2.45
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(4-Nitrophenyl)morpholine
CID 25222
4-(4-Nitrophenylazo)-N-(2-cyanoethyl)-N-(2-acetoxyethyl)aniline
CID 110106
Ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate
CID 2796870
1-(Methoxyacetyl)-4-(4-nitrophenyl)piperazine
CID 2907489
[2-[4-(4-Nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 3937605
Methyl 1-(4-nitrophenyl)piperidine-4-carboxylate
CID 345002
Ethanol, 2,2'-[[4-[2-(4-nitrophenyl)diazenyl]phenyl]imino]bis-, 1,1'-diacetate
CID 105341
Ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2933428
2-Ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2947673
US9802924, Entry 2
CID 86273132
2,6-Dimethyl-4-(4-nitrophenyl)morpholine
CID 2798278
4-(4-Nitrophenyl)piperazinyl oxolan-2-yl ketone
CID 2861887

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate?
The IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate (CID 138983165) is 2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate.
What is the SMILES notation for 2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate?
The canonical SMILES for 2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate is CCCCC(=O)OCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate?
The InChIKey is QPXSDIORPJZCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-2-3-4-17(21)24-14-13-18-9-11-19(12-10-18)15-5-7-16(8-6-15)20(22)23/h5-8H,2-4,9-14H2,1H3.
What are the key properties of 2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate?
2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate has a molecular weight of 335.40 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl pentanoate is sourced from PubChem (CID 138983165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).