3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile

C16H25N3O — CID 62036418

IUPAC3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
SMILESCCn1c(C)cc(C(=O)CN(CCC#N)C(C)C)c1C
InChIInChI=1S/C16H25N3O/c1-6-19-13(4)10-15(14(19)5)16(20)11-18(12(2)3)9-7-8-17/h10,12H,6-7,9,11H2,1-5H3
InChIKeyYELHQVKGEJFZJR-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.93
Rot. Bonds7

About 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile

3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile (PubChem CID 62036418) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
PubChem CID62036418
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
SMILESCCn1c(C)cc(C(=O)CN(CCC#N)C(C)C)c1C
InChIInChI=1S/C16H25N3O/c1-6-19-13(4)10-15(14(19)5)16(20)11-18(12(2)3)9-7-8-17/h10,12H,6-7,9,11H2,1-5H3
InChIKeyYELHQVKGEJFZJR-UHFFFAOYSA-N
XLogP2.93
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile (CID 62036418) is 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile is CCn1c(C)cc(C(=O)CN(CCC#N)C(C)C)c1C.
What is the InChIKey of 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile?
The InChIKey is YELHQVKGEJFZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-6-19-13(4)10-15(14(19)5)16(20)11-18(12(2)3)9-7-8-17/h10,12H,6-7,9,11H2,1-5H3.
What are the key properties of 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile?
3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile has a molecular weight of 275.40 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 62036418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).