tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate

C22H27N3O5 — CID 123535881

IUPACtert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(Oc2cccc3c2C(C)(C)CO3)nc1
InChIInChI=1S/C22H27N3O5/c1-21(2,3)30-20(27)24-12-17(26)25-14-9-10-18(23-11-14)29-16-8-6-7-15-19(16)22(4,5)13-28-15/h6-11H,12-13H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyHYIFGSKMJXJSFK-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate (PubChem CID 123535881) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate
PubChem CID123535881
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Nametert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(Oc2cccc3c2C(C)(C)CO3)nc1
InChIInChI=1S/C22H27N3O5/c1-21(2,3)30-20(27)24-12-17(26)25-14-9-10-18(23-11-14)29-16-8-6-7-15-19(16)22(4,5)13-28-15/h6-11H,12-13H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyHYIFGSKMJXJSFK-UHFFFAOYSA-N
XLogP4.01
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[1-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]cyclopropyl]carbamic acid
CID 86698427
N-tert-butyl-N-[1-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 86698428
tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate
CID 123811372
phenyl N-[6-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]carbamate
CID 118028968
tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
CID 86698444
tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate
CID 86698457
3-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione
CID 57410331
tert-butyl N-[2-[3-(5-methyl-1,3-oxazol-2-yl)anilino]-2-oxoethyl]carbamate
CID 56784550
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-[2-[3-[[2-(2-ethoxyphenoxy)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917139
tert-butyl N-[2-oxo-2-[[6-(2-phenylphenoxy)-2-pyridinyl]amino]ethyl]carbamate
CID 146265063
tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917155

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate (CID 123535881) is tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(Oc2cccc3c2C(C)(C)CO3)nc1.
What is the InChIKey of tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate?
The InChIKey is HYIFGSKMJXJSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-21(2,3)30-20(27)24-12-17(26)25-14-9-10-18(23-11-14)29-16-8-6-7-15-19(16)22(4,5)13-28-15/h6-11H,12-13H2,1-5H3,(H,24,27)(H,25,26).
What are the key properties of tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate has a molecular weight of 413.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 123535881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).