tert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate

C25H34N2O5 — CID 68820344

IUPACtert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate
SMILESCCNC(=O)Oc1cccc(C(CCc2ccc(OC)cc2)N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H34N2O5/c1-7-26-23(28)31-21-10-8-9-19(17-21)22(27(5)24(29)32-25(2,3)4)16-13-18-11-14-20(30-6)15-12-18/h8-12,14-15,17,22H,7,13,16H2,1-6H3,(H,26,28)
InChIKeyCNRNMKJIFCYYFL-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.34
Rot. Bonds8

About tert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate

tert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate (PubChem CID 68820344) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate
PubChem CID68820344
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Nametert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate
SMILESCCNC(=O)Oc1cccc(C(CCc2ccc(OC)cc2)N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H34N2O5/c1-7-26-23(28)31-21-10-8-9-19(17-21)22(27(5)24(29)32-25(2,3)4)16-13-18-11-14-20(30-6)15-12-18/h8-12,14-15,17,22H,7,13,16H2,1-6H3,(H,26,28)
InChIKeyCNRNMKJIFCYYFL-UHFFFAOYSA-N
XLogP5.34
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate (CID 68820344) is tert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate is CCNC(=O)Oc1cccc(C(CCc2ccc(OC)cc2)N(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate?
The InChIKey is CNRNMKJIFCYYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-7-26-23(28)31-21-10-8-9-19(17-21)22(27(5)24(29)32-25(2,3)4)16-13-18-11-14-20(30-6)15-12-18/h8-12,14-15,17,22H,7,13,16H2,1-6H3,(H,26,28).
What are the key properties of tert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate?
tert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate has a molecular weight of 442.56 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(ethylcarbamoyloxy)phenyl]-3-(4-methoxyphenyl)propyl]-N-methylcarbamate is sourced from PubChem (CID 68820344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).