4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile

C25H28N2O4S — CID 55377753

IUPAC4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile
SMILESCCN(Cc1ccc(OCc2cccs2)c(OC)c1)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C25H28N2O4S/c1-3-27(16-21(28)17-30-22-9-6-19(14-26)7-10-22)15-20-8-11-24(25(13-20)29-2)31-18-23-5-4-12-32-23/h4-13,21,28H,3,15-18H2,1-2H3
InChIKeyOJYIZGINYZYRDG-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.47
Rot. Bonds12

About 4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile

4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 55377753) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile
PubChem CID55377753
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile
SMILESCCN(Cc1ccc(OCc2cccs2)c(OC)c1)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C25H28N2O4S/c1-3-27(16-21(28)17-30-22-9-6-19(14-26)7-10-22)15-20-8-11-24(25(13-20)29-2)31-18-23-5-4-12-32-23/h4-13,21,28H,3,15-18H2,1-2H3
InChIKeyOJYIZGINYZYRDG-UHFFFAOYSA-N
XLogP4.47
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile (CID 55377753) is 4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile is CCN(Cc1ccc(OCc2cccs2)c(OC)c1)CC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is OJYIZGINYZYRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-3-27(16-21(28)17-30-22-9-6-19(14-26)7-10-22)15-20-8-11-24(25(13-20)29-2)31-18-23-5-4-12-32-23/h4-13,21,28H,3,15-18H2,1-2H3.
What are the key properties of 4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile?
4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 452.58 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 55377753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).