2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile

C16H31N3O — CID 106803549

IUPAC2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCN1CCCOC(C)C1
InChIInChI=1S/C16H31N3O/c1-4-9-18-16(5-2,14-17)8-6-10-19-11-7-12-20-15(3)13-19/h15,18H,4-13H2,1-3H3
InChIKeyTYKTYUPTQPVSPJ-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.55
Rot. Bonds8

About 2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile

2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile (PubChem CID 106803549) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile
PubChem CID106803549
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCN1CCCOC(C)C1
InChIInChI=1S/C16H31N3O/c1-4-9-18-16(5-2,14-17)8-6-10-19-11-7-12-20-15(3)13-19/h15,18H,4-13H2,1-3H3
InChIKeyTYKTYUPTQPVSPJ-UHFFFAOYSA-N
XLogP2.55
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-5-(3-methoxypyrrolidin-1-yl)-2-(propylamino)pentanenitrile
CID 106804074
2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanamide
CID 62974573
2-ethyl-2-(propylamino)-5-(4-propylpiperidin-1-yl)pentanenitrile
CID 106803501
5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile
CID 106804079
2-ethyl-5-(2-methylmorpholin-4-yl)-2-(propylamino)pentan-1-ol
CID 106809096
5-(2,6-dimethylmorpholin-4-yl)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106802865
2-ethyl-5-[4-(methoxymethyl)piperidin-1-yl]-2-(propylamino)pentanenitrile
CID 106803718
5-(2,6-dimethylmorpholin-4-yl)-2-ethyl-2-(methylamino)pentanenitrile
CID 106802864
3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol
CID 106811332
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106803583
3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile
CID 94906828
2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile
CID 64727317

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile?
The IUPAC name of 2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile (CID 106803549) is 2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile.
What is the SMILES notation for 2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile?
The canonical SMILES for 2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile is CCCNC(C#N)(CC)CCCN1CCCOC(C)C1.
What is the InChIKey of 2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile?
The InChIKey is TYKTYUPTQPVSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-4-9-18-16(5-2,14-17)8-6-10-19-11-7-12-20-15(3)13-19/h15,18H,4-13H2,1-3H3.
What are the key properties of 2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile?
2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile has a molecular weight of 281.44 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile is sourced from PubChem (CID 106803549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).