5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide

C27H29N3O3 — CID 86886728

IUPAC5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide
SMILESCCN(C(=O)c1ccc(COc2ccc(C#N)cc2)o1)C1CCN(C(C)c2ccccc2)C1
InChIInChI=1S/C27H29N3O3/c1-3-30(23-15-16-29(18-23)20(2)22-7-5-4-6-8-22)27(31)26-14-13-25(33-26)19-32-24-11-9-21(17-28)10-12-24/h4-14,20,23H,3,15-16,18-19H2,1-2H3
InChIKeyMLHQZJCOBZCSCV-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.03
Rot. Bonds8

About 5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide

5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide (PubChem CID 86886728) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide
PubChem CID86886728
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide
SMILESCCN(C(=O)c1ccc(COc2ccc(C#N)cc2)o1)C1CCN(C(C)c2ccccc2)C1
InChIInChI=1S/C27H29N3O3/c1-3-30(23-15-16-29(18-23)20(2)22-7-5-4-6-8-22)27(31)26-14-13-25(33-26)19-32-24-11-9-21(17-28)10-12-24/h4-14,20,23H,3,15-16,18-19H2,1-2H3
InChIKeyMLHQZJCOBZCSCV-UHFFFAOYSA-N
XLogP5.03
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide?
The IUPAC name of 5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide (CID 86886728) is 5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide is CCN(C(=O)c1ccc(COc2ccc(C#N)cc2)o1)C1CCN(C(C)c2ccccc2)C1.
What is the InChIKey of 5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide?
The InChIKey is MLHQZJCOBZCSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-30(23-15-16-29(18-23)20(2)22-7-5-4-6-8-22)27(31)26-14-13-25(33-26)19-32-24-11-9-21(17-28)10-12-24/h4-14,20,23H,3,15-16,18-19H2,1-2H3.
What are the key properties of 5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide?
5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyanophenoxy)methyl]-N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 86886728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).