2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile

C20H20N4O4 — CID 56772551

IUPAC2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1
InChIInChI=1S/C20H20N4O4/c1-2-28-18-6-3-15(4-7-18)20(25)23-11-9-22(10-12-23)19-8-5-17(24(26)27)13-16(19)14-21/h3-8,13H,2,9-12H2,1H3
InChIKeyAUGGFVMDJILNKN-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.83
Rot. Bonds5

About 2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile

2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile (PubChem CID 56772551) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
PubChem CID56772551
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1
InChIInChI=1S/C20H20N4O4/c1-2-28-18-6-3-15(4-7-18)20(25)23-11-9-22(10-12-23)19-8-5-17(24(26)27)13-16(19)14-21/h3-8,13H,2,9-12H2,1H3
InChIKeyAUGGFVMDJILNKN-UHFFFAOYSA-N
XLogP2.83
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.83
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

5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772537
4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
CID 78818906
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2890000
(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4032993
5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772543
4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 133458447
(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2975856
(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2984528

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile (CID 56772551) is 2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile is CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1.
What is the InChIKey of 2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile?
The InChIKey is AUGGFVMDJILNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-28-18-6-3-15(4-7-18)20(25)23-11-9-22(10-12-23)19-8-5-17(24(26)27)13-16(19)14-21/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile?
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile has a molecular weight of 380.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 56772551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).