4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile

C24H29N3O — CID 59485104

IUPAC4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile
SMILESCc1c(C)c(N2CCN(c3ccc(C#N)cc3)CC2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C24H29N3O/c1-16-17(2)23-21(14-24(4,5)28-23)18(3)22(16)27-12-10-26(11-13-27)20-8-6-19(15-25)7-9-20/h6-9H,10-14H2,1-5H3
InChIKeyFTFORGFOVHHTLP-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.52
Rot. Bonds2

About 4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile

4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile (PubChem CID 59485104) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile
PubChem CID59485104
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile
SMILESCc1c(C)c(N2CCN(c3ccc(C#N)cc3)CC2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C24H29N3O/c1-16-17(2)23-21(14-24(4,5)28-23)18(3)22(16)27-12-10-26(11-13-27)20-8-6-19(15-25)7-9-20/h6-9H,10-14H2,1-5H3
InChIKeyFTFORGFOVHHTLP-UHFFFAOYSA-N
XLogP4.52
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lipid peroxidation inhibitor 1
CID 9863888
2,4,6,7-tetramethyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-1-benzofuran-5-amine
CID 10248292
2-[(benzylamino)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
CID 10425530
2-(anilinomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
CID 10661648
2,2,4,6,7-Pentamethyl-5-phenylamino-2,3-dihydrobenzofuran
CID 10707978
2-[(4-benzhydrylpiperazin-1-yl)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
CID 10813650
1-(4-Methoxyphenyl)-4-(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine
CID 46910386
1-(4-methoxyphenyl)-4-[(2R)-2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl]piperazine
CID 46910387
1-(4-methoxyphenyl)-4-[(2S)-2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl]piperazine
CID 46910477
2-(4-methoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)morpholine
CID 59485000
1-{4-[4-(2,2,4,6,7-Pentamethyl-2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]phenyl}ethanone
CID 59485021
1-(4-Fluorophenyl)-4-(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine
CID 59485027

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile (CID 59485104) is 4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile is Cc1c(C)c(N2CCN(c3ccc(C#N)cc3)CC2)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of 4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile?
The InChIKey is FTFORGFOVHHTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O/c1-16-17(2)23-21(14-24(4,5)28-23)18(3)22(16)27-12-10-26(11-13-27)20-8-6-19(15-25)7-9-20/h6-9H,10-14H2,1-5H3.
What are the key properties of 4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile?
4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile has a molecular weight of 375.52 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 59485104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).