2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile

C24H28N4O — CID 75969985

About 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile

2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 75969985) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile
• PubChem CID: 75969985
• Molecular Formula: C24H28N4O
• Molecular Weight: 388.52 g/mol
• Exact Mass: 388.23
• IUPAC Name: 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile
• SMILES: CN(C)C1CCN(c2c(-c3ccccc3)cc(C#N)c3nc(C(C)(C)C)oc23)C1
• InChI: InChI=1S/C24H28N4O/c1-24(2,3)23-26-20-17(14-25)13-19(16-9-7-6-8-10-16)21(22(20)29-23)28-12-11-18(15-28)27(4)5/h6-10,13,18H,11-12,15H2,1-5H3
• InChIKey: YCHZVGVXIWJSCN-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 56.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.52
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile?

The IUPAC name of 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile (CID 75969985) is 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile.

What is the SMILES notation for 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile?

The canonical SMILES for 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile is CN(C)C1CCN(c2c(-c3ccccc3)cc(C#N)c3nc(C(C)(C)C)oc23)C1.

What is the InChIKey of 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile?

The InChIKey is YCHZVGVXIWJSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-24(2,3)23-26-20-17(14-25)13-19(16-9-7-6-8-10-16)21(22(20)29-23)28-12-11-18(15-28)27(4)5/h6-10,13,18H,11-12,15H2,1-5H3.

What are the key properties of 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile?

2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 388.52 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 75969985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).