3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile

C17H27N3O — CID 62051069

IUPAC3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
SMILESCCn1c(C)cc(C(=O)CN(CCC#N)CC(C)C)c1C
InChIInChI=1S/C17H27N3O/c1-6-20-14(4)10-16(15(20)5)17(21)12-19(9-7-8-18)11-13(2)3/h10,13H,6-7,9,11-12H2,1-5H3
InChIKeyANMSGLGRCVDJBI-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.18
Rot. Bonds8

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

3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile (PubChem CID 62051069) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
PubChem CID62051069
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
SMILESCCn1c(C)cc(C(=O)CN(CCC#N)CC(C)C)c1C
InChIInChI=1S/C17H27N3O/c1-6-20-14(4)10-16(15(20)5)17(21)12-19(9-7-8-18)11-13(2)3/h10,13H,6-7,9,11-12H2,1-5H3
InChIKeyANMSGLGRCVDJBI-UHFFFAOYSA-N
XLogP3.18
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
CID 62036418
2-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]acetamide
CID 62036243
3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile
CID 62036399
2-(diethylamino)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43226614
2-[butyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]acetamide
CID 62053083
3-[[2-(furan-2-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
CID 62052823
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethanone
CID 62029188
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(N-methylanilino)ethanone
CID 43226577
3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile
CID 62051467
2-[butyl(cyclopropyl)amino]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 61445247
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 61432206
3-[2-methylpropyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanenitrile
CID 54940259

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile (CID 62051069) is 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile is CCn1c(C)cc(C(=O)CN(CCC#N)CC(C)C)c1C.
What is the InChIKey of 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile?
The InChIKey is ANMSGLGRCVDJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-6-20-14(4)10-16(15(20)5)17(21)12-19(9-7-8-18)11-13(2)3/h10,13H,6-7,9,11-12H2,1-5H3.
What are the key properties of 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile?
3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile has a molecular weight of 289.42 g/mol, XLogP of 3.18, 8 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]-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 62051069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).