5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile

C20H22N4O2 — CID 56772543

IUPAC5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile
SMILESCCOc1cccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)c1
InChIInChI=1S/C20H22N4O2/c1-2-26-18-5-3-4-15(13-18)20(25)24-10-8-23(9-11-24)19-7-6-17(22)12-16(19)14-21/h3-7,12-13H,2,8-11,22H2,1H3
InChIKeyBPWOMKPLBPNJIR-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.50
Rot. Bonds4

About 5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile

5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 56772543) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile
PubChem CID56772543
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile
SMILESCCOc1cccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)c1
InChIInChI=1S/C20H22N4O2/c1-2-26-18-5-3-4-15(13-18)20(25)24-10-8-23(9-11-24)19-7-6-17(22)12-16(19)14-21/h3-7,12-13H,2,8-11,22H2,1H3
InChIKeyBPWOMKPLBPNJIR-UHFFFAOYSA-N
XLogP2.50
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
(3-ethoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249640
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772551
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495905
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
(3-ethoxyphenyl)-piperazin-1-ylmethanone
CID 39255484
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 9415526
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001
[4-(3-ethoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 129043282
6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175460

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile (CID 56772543) is 5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile is CCOc1cccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)c1.
What is the InChIKey of 5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is BPWOMKPLBPNJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-2-26-18-5-3-4-15(13-18)20(25)24-10-8-23(9-11-24)19-7-6-17(22)12-16(19)14-21/h3-7,12-13H,2,8-11,22H2,1H3.
What are the key properties of 5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile?
5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 350.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 56772543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).