ethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate

C25H28N2O4 — CID 45487722

IUPACethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate
SMILESCCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)OCC)cc3)cn2)cc1
InChIInChI=1S/C25H28N2O4/c1-4-16-30-22-11-13-23(14-12-22)31-24-15-10-21(17-26-24)20-8-6-19(7-9-20)18(3)27-25(28)29-5-2/h6-15,17-18H,4-5,16H2,1-3H3,(H,27,28)
InChIKeyMUOOVYXKSHJVBJ-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.14
Rot. Bonds9

About ethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate

ethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate (PubChem CID 45487722) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate
PubChem CID45487722
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Nameethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate
SMILESCCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)OCC)cc3)cn2)cc1
InChIInChI=1S/C25H28N2O4/c1-4-16-30-22-11-13-23(14-12-22)31-24-15-10-21(17-26-24)20-8-6-19(7-9-20)18(3)27-25(28)29-5-2/h6-15,17-18H,4-5,16H2,1-3H3,(H,27,28)
InChIKeyMUOOVYXKSHJVBJ-UHFFFAOYSA-N
XLogP6.14
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate?
The IUPAC name of ethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate (CID 45487722) is ethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate.
What is the SMILES notation for ethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate?
The canonical SMILES for ethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate is CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)OCC)cc3)cn2)cc1.
What is the InChIKey of ethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate?
The InChIKey is MUOOVYXKSHJVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-4-16-30-22-11-13-23(14-12-22)31-24-15-10-21(17-26-24)20-8-6-19(7-9-20)18(3)27-25(28)29-5-2/h6-15,17-18H,4-5,16H2,1-3H3,(H,27,28).
What are the key properties of ethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate?
ethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate has a molecular weight of 420.51 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 45487722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).