5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile

C23H23N5 — CID 68871969

IUPAC5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(N)ccc1N1CCN(C(c2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C23H23N5/c24-16-20-15-21(25)8-9-22(20)27-11-13-28(14-12-27)23(18-5-2-1-3-6-18)19-7-4-10-26-17-19/h1-10,15,17,23H,11-14,25H2
InChIKeyLASSYBJWSKFDHI-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.45
Rot. Bonds4

About 5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile

5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 68871969) has the molecular formula C23H23N5 and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID68871969
Molecular FormulaC23H23N5
Molecular Weight369.47 g/mol
Exact Mass369.20
IUPAC Name5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(N)ccc1N1CCN(C(c2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C23H23N5/c24-16-20-15-21(25)8-9-22(20)27-11-13-28(14-12-27)23(18-5-2-1-3-6-18)19-7-4-10-26-17-19/h1-10,15,17,23H,11-14,25H2
InChIKeyLASSYBJWSKFDHI-UHFFFAOYSA-N
XLogP3.45
TPSA69.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.45
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-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine
CID 54794978
3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]benzamide
CID 68993605
3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline
CID 68872468
4-[phenyl(pyridin-3-yl)methyl]morpholine
CID 132574107
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
[5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 100652215
4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine
CID 5233564
5-(4-benzhydrylpiperazin-1-yl)-4-chloropyridazin-3-amine
CID 138484102
2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile
CID 122134128
5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 61283993
5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 55155544
N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide
CID 77334644

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile (CID 68871969) is 5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile is N#Cc1cc(N)ccc1N1CCN(C(c2ccccc2)c2cccnc2)CC1.
What is the InChIKey of 5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is LASSYBJWSKFDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5/c24-16-20-15-21(25)8-9-22(20)27-11-13-28(14-12-27)23(18-5-2-1-3-6-18)19-7-4-10-26-17-19/h1-10,15,17,23H,11-14,25H2.
What are the key properties of 5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile?
5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 369.47 g/mol, XLogP of 3.45, 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-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 68871969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).