tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C29H36N4O3 — CID 68922359

About tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 68922359) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 68922359
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: CN(C)Cc1c(-c2ccc(C#N)cc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
• InChI: InChI=1S/C29H36N4O3/c1-29(2,3)35-28(34)33-16-14-20(15-17-33)8-13-26-24-12-11-23(22-9-6-21(18-30)7-10-22)25(19-32(4)5)27(24)36-31-26/h6-7,9-12,20H,8,13-17,19H2,1-5H3
• InChIKey: ALCRZJOHDZAPCQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 82.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 68922359) is tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is CN(C)Cc1c(-c2ccc(C#N)cc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.

What is the InChIKey of tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is ALCRZJOHDZAPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-29(2,3)35-28(34)33-16-14-20(15-17-33)8-13-26-24-12-11-23(22-9-6-21(18-30)7-10-22)25(19-32(4)5)27(24)36-31-26/h6-7,9-12,20H,8,13-17,19H2,1-5H3.

What are the key properties of tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68922359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).