tert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate

C26H32N2O4 — CID 143445932

IUPACtert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate
SMILESCCc1cc(OCc2ccccc2)ccc1N(CCC1=CCNC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O4/c1-5-20-17-22(31-18-19-9-7-6-8-10-19)11-12-23(20)28(25(30)32-26(2,3)4)16-14-21-13-15-27-24(21)29/h6-13,17H,5,14-16,18H2,1-4H3,(H,27,29)
InChIKeyABRRRDJNDBIKLI-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.02
Rot. Bonds8

About tert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate

tert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate (PubChem CID 143445932) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is tert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate
PubChem CID143445932
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Nametert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate
SMILESCCc1cc(OCc2ccccc2)ccc1N(CCC1=CCNC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O4/c1-5-20-17-22(31-18-19-9-7-6-8-10-19)11-12-23(20)28(25(30)32-26(2,3)4)16-14-21-13-15-27-24(21)29/h6-13,17H,5,14-16,18H2,1-4H3,(H,27,29)
InChIKeyABRRRDJNDBIKLI-UHFFFAOYSA-N
XLogP5.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate (CID 143445932) is tert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate is CCc1cc(OCc2ccccc2)ccc1N(CCC1=CCNC1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate?
The InChIKey is ABRRRDJNDBIKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-5-20-17-22(31-18-19-9-7-6-8-10-19)11-12-23(20)28(25(30)32-26(2,3)4)16-14-21-13-15-27-24(21)29/h6-13,17H,5,14-16,18H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate?
tert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate has a molecular weight of 436.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-ethyl-4-phenylmethoxyphenyl)-N-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]carbamate is sourced from PubChem (CID 143445932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).