5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile

C17H32N4 — CID 106803583

IUPAC5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile
SMILESCCNC(C#N)(CC)CCCN1CCCN2CCCC2C1
InChIInChI=1S/C17H32N4/c1-3-17(15-18,19-4-2)9-6-10-20-11-7-13-21-12-5-8-16(21)14-20/h16,19H,3-14H2,1-2H3
InChIKeyOHFQCFYXYSVTII-UHFFFAOYSA-N
MW292.47 g/mol
LogP2.22
Rot. Bonds7

About 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile

5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile (PubChem CID 106803583) has the molecular formula C17H32N4 and a molecular weight of 292.47 g/mol. Its IUPAC name is 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile.

Molecular Properties

Compound Name5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile
PubChem CID106803583
Molecular FormulaC17H32N4
Molecular Weight292.47 g/mol
Exact Mass292.26
IUPAC Name5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile
SMILESCCNC(C#N)(CC)CCCN1CCCN2CCCC2C1
InChIInChI=1S/C17H32N4/c1-3-17(15-18,19-4-2)9-6-10-20-11-7-13-21-12-5-8-16(21)14-20/h16,19H,3-14H2,1-2H3
InChIKeyOHFQCFYXYSVTII-UHFFFAOYSA-N
XLogP2.22
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile with MolForge

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Related Compounds

2-ethyl-2-(ethylamino)-5-[3-(methoxymethyl)piperidin-1-yl]pentanenitrile
CID 106804088
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)pentanenitrile
CID 63150606
2-ethyl-2-(ethylamino)-5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile
CID 106802936
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylbutanenitrile
CID 79943625
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile
CID 79942985
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylhexanenitrile
CID 79918629
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile
CID 63150692
2-ethyl-2-(methylamino)-5-(3-morpholin-4-ylpyrrolidin-1-yl)pentanenitrile
CID 106803612
5-(2,6-dimethylmorpholin-4-yl)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106802865
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804026
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106803115
2-ethyl-2-(ethylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile
CID 106803569

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile?
The IUPAC name of 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) is 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile.
What is the SMILES notation for 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile?
The canonical SMILES for 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile is CCNC(C#N)(CC)CCCN1CCCN2CCCC2C1.
What is the InChIKey of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile?
The InChIKey is OHFQCFYXYSVTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4/c1-3-17(15-18,19-4-2)9-6-10-20-11-7-13-21-12-5-8-16(21)14-20/h16,19H,3-14H2,1-2H3.
What are the key properties of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile?
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile has a molecular weight of 292.47 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile is sourced from PubChem (CID 106803583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).