tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate

C29H31N3O4 — CID 167164427

About tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate (PubChem CID 167164427) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate
• PubChem CID: 167164427
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCc1cccc(CC(=O)NC(c2cccnc2)c2cc3ccccc3o2)c1
• InChI: InChI=1S/C29H31N3O4/c1-29(2,3)36-28(34)31-15-13-20-8-6-9-21(16-20)17-26(33)32-27(23-11-7-14-30-19-23)25-18-22-10-4-5-12-24(22)35-25/h4-12,14,16,18-19,27H,13,15,17H2,1-3H3,(H,31,34)(H,32,33)
• InChIKey: MISUOHSCKILRQL-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 93.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate (CID 167164427) is tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cccc(CC(=O)NC(c2cccnc2)c2cc3ccccc3o2)c1.

What is the InChIKey of tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate?

The InChIKey is MISUOHSCKILRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-29(2,3)36-28(34)31-15-13-20-8-6-9-21(16-20)17-26(33)32-27(23-11-7-14-30-19-23)25-18-22-10-4-5-12-24(22)35-25/h4-12,14,16,18-19,27H,13,15,17H2,1-3H3,(H,31,34)(H,32,33).

What are the key properties of tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate?

tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate has a molecular weight of 485.58 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 167164427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).