3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile

C16H29N3O — CID 56787441

IUPAC3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile
SMILESCC(C)(C)CN(CCC#N)CC(=O)N1CCCCCC1
InChIInChI=1S/C16H29N3O/c1-16(2,3)14-18(10-8-9-17)13-15(20)19-11-6-4-5-7-12-19/h4-8,10-14H2,1-3H3
InChIKeyVQEATYWGOBWPEW-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.65
Rot. Bonds5

About 3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile

3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile (PubChem CID 56787441) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile
PubChem CID56787441
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile
SMILESCC(C)(C)CN(CCC#N)CC(=O)N1CCCCCC1
InChIInChI=1S/C16H29N3O/c1-16(2,3)14-18(10-8-9-17)13-15(20)19-11-6-4-5-7-12-19/h4-8,10-14H2,1-3H3
InChIKeyVQEATYWGOBWPEW-UHFFFAOYSA-N
XLogP2.65
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-methylpropyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanenitrile
CID 54940259
ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate
CID 56806573
4-(azepan-1-yl)-4-oxobutanenitrile
CID 82111512
2-[[2-(azocan-1-yl)-2-oxoethyl]-propylamino]acetic acid
CID 61006933
1-[2-[2-cyanoethyl(2-methoxyethyl)amino]acetyl]piperidine-4-carboxylic acid
CID 63285337
2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone
CID 107494809
2-[bis(2-hydroxyethyl)amino]-1-piperidin-1-ylethanone
CID 60686615
2-[ethyl(2-hydroxyethyl)amino]-1-piperidin-1-ylethanone
CID 60685851
methyl 2-[[2-(azepan-1-yl)-2-oxoethyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 62955381
2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]-1-piperidin-1-ylethanone
CID 58826563
1-(azepan-1-yl)-2-[butyl(ethyl)amino]ethanone
CID 86910796
2-[propyl(prop-2-ynyl)amino]-1-pyrrolidin-1-ylethanone
CID 170289305

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile?
The IUPAC name of 3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile (CID 56787441) is 3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile is CC(C)(C)CN(CCC#N)CC(=O)N1CCCCCC1.
What is the InChIKey of 3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile?
The InChIKey is VQEATYWGOBWPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-16(2,3)14-18(10-8-9-17)13-15(20)19-11-6-4-5-7-12-19/h4-8,10-14H2,1-3H3.
What are the key properties of 3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile?
3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile has a molecular weight of 279.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile is sourced from PubChem (CID 56787441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).