3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile

C18H25N3O3 — CID 78822271

IUPAC3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN(C)CCC#N)c1
InChIInChI=1S/C18H25N3O3/c1-20(10-5-9-19)13-18(22)21-11-4-6-16(21)15-12-14(23-2)7-8-17(15)24-3/h7-8,12,16H,4-6,10-11,13H2,1-3H3
InChIKeyZMORKIMGJBNUKV-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.21
Rot. Bonds7

About 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile

3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile (PubChem CID 78822271) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
PubChem CID78822271
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN(C)CCC#N)c1
InChIInChI=1S/C18H25N3O3/c1-20(10-5-9-19)13-18(22)21-11-4-6-16(21)15-12-14(23-2)7-8-17(15)24-3/h7-8,12,16H,4-6,10-11,13H2,1-3H3
InChIKeyZMORKIMGJBNUKV-UHFFFAOYSA-N
XLogP2.21
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile (CID 78822271) is 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile is COc1ccc(OC)c(C2CCCN2C(=O)CN(C)CCC#N)c1.
What is the InChIKey of 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile?
The InChIKey is ZMORKIMGJBNUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-20(10-5-9-19)13-18(22)21-11-4-6-16(21)15-12-14(23-2)7-8-17(15)24-3/h7-8,12,16H,4-6,10-11,13H2,1-3H3.
What are the key properties of 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile?
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile has a molecular weight of 331.42 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile is sourced from PubChem (CID 78822271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).