2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile

C35H43N3O2S — CID 142187443

IUPAC2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile
SMILESCC.CCCc1ccc(Oc2ncccc2C#N)cc1.CCNCC(COc1ccccc1-c1cccs1)C1CC1
InChIInChI=1S/C18H23NOS.C15H14N2O.C2H6/c1-2-19-12-15(14-9-10-14)13-20-17-7-4-3-6-16(17)18-8-5-11-21-18;1-2-4-12-6-8-14(9-7-12)18-15-13(11-16)5-3-10-17-15;1-2/h3-8,11,14-15,19H,2,9-10,12-13H2,1H3;3,5-10H,2,4H2,1H3;1-2H3
InChIKeyLVFJHGYHDBSDMG-UHFFFAOYSA-N
MW569.82 g/mol
LogP9.15
Rot. Bonds12

About 2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile

2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile (PubChem CID 142187443) has the molecular formula C35H43N3O2S and a molecular weight of 569.82 g/mol. Its IUPAC name is 2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile
PubChem CID142187443
Molecular FormulaC35H43N3O2S
Molecular Weight569.82 g/mol
Exact Mass569.31
IUPAC Name2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile
SMILESCC.CCCc1ccc(Oc2ncccc2C#N)cc1.CCNCC(COc1ccccc1-c1cccs1)C1CC1
InChIInChI=1S/C18H23NOS.C15H14N2O.C2H6/c1-2-19-12-15(14-9-10-14)13-20-17-7-4-3-6-16(17)18-8-5-11-21-18;1-2-4-12-6-8-14(9-7-12)18-15-13(11-16)5-3-10-17-15;1-2/h3-8,11,14-15,19H,2,9-10,12-13H2,1H3;3,5-10H,2,4H2,1H3;1-2H3
InChIKeyLVFJHGYHDBSDMG-UHFFFAOYSA-N
XLogP9.15
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.82
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile?
The IUPAC name of 2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile (CID 142187443) is 2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile?
The canonical SMILES for 2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile is CC.CCCc1ccc(Oc2ncccc2C#N)cc1.CCNCC(COc1ccccc1-c1cccs1)C1CC1.
What is the InChIKey of 2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile?
The InChIKey is LVFJHGYHDBSDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS.C15H14N2O.C2H6/c1-2-19-12-15(14-9-10-14)13-20-17-7-4-3-6-16(17)18-8-5-11-21-18;1-2-4-12-6-8-14(9-7-12)18-15-13(11-16)5-3-10-17-15;1-2/h3-8,11,14-15,19H,2,9-10,12-13H2,1H3;3,5-10H,2,4H2,1H3;1-2H3.
What are the key properties of 2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile?
2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile has a molecular weight of 569.82 g/mol, XLogP of 9.15, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 142187443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).