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

C18H20N4O — CID 3236633

IUPAC5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccc(N2CCN(c3ccc(N)cc3C#N)CC2)cc1
InChIInChI=1S/C18H20N4O/c1-23-17-5-3-16(4-6-17)21-8-10-22(11-9-21)18-7-2-15(20)12-14(18)13-19/h2-7,12H,8-11,20H2,1H3
InChIKeyWEMPYXAECKNKHI-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.48
Rot. Bonds3

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

5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile (PubChem CID 3236633) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile
PubChem CID3236633
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccc(N2CCN(c3ccc(N)cc3C#N)CC2)cc1
InChIInChI=1S/C18H20N4O/c1-23-17-5-3-16(4-6-17)21-8-10-22(11-9-21)18-7-2-15(20)12-14(18)13-19/h2-7,12H,8-11,20H2,1H3
InChIKeyWEMPYXAECKNKHI-UHFFFAOYSA-N
XLogP2.48
TPSA65.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.48
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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile (CID 3236633) is 5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile is COc1ccc(N2CCN(c3ccc(N)cc3C#N)CC2)cc1.
What is the InChIKey of 5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile?
The InChIKey is WEMPYXAECKNKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-23-17-5-3-16(4-6-17)21-8-10-22(11-9-21)18-7-2-15(20)12-14(18)13-19/h2-7,12H,8-11,20H2,1H3.
What are the key properties of 5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile?
5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile has a molecular weight of 308.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 3236633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).