tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate

C24H29N3O5 — CID 167163963

IUPACtert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate
SMILESCN(CCOCC(=O)NC(c1cccnc1)c1cc2ccccc2o1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29N3O5/c1-24(2,3)32-23(29)27(4)12-13-30-16-21(28)26-22(18-9-7-11-25-15-18)20-14-17-8-5-6-10-19(17)31-20/h5-11,14-15,22H,12-13,16H2,1-4H3,(H,26,28)
InChIKeyCGZKRHJVTXPMGI-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.92
Rot. Bonds8

About tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate (PubChem CID 167163963) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate
PubChem CID167163963
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Nametert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate
SMILESCN(CCOCC(=O)NC(c1cccnc1)c1cc2ccccc2o1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29N3O5/c1-24(2,3)32-23(29)27(4)12-13-30-16-21(28)26-22(18-9-7-11-25-15-18)20-14-17-8-5-6-10-19(17)31-20/h5-11,14-15,22H,12-13,16H2,1-4H3,(H,26,28)
InChIKeyCGZKRHJVTXPMGI-UHFFFAOYSA-N
XLogP3.92
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate (CID 167163963) is tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate is CN(CCOCC(=O)NC(c1cccnc1)c1cc2ccccc2o1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate?
The InChIKey is CGZKRHJVTXPMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-24(2,3)32-23(29)27(4)12-13-30-16-21(28)26-22(18-9-7-11-25-15-18)20-14-17-8-5-6-10-19(17)31-20/h5-11,14-15,22H,12-13,16H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate has a molecular weight of 439.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 167163963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).