2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C13H26N2O2 — CID 79885800

IUPAC2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOCCOCCN1CCCN2CCCC2C1
InChIInChI=1S/C13H26N2O2/c1-16-10-11-17-9-8-14-5-3-7-15-6-2-4-13(15)12-14/h13H,2-12H2,1H3
InChIKeyQDTDVILFOOXRIY-UHFFFAOYSA-N
MW242.36 g/mol
LogP0.82
Rot. Bonds6

About 2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79885800) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79885800
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOCCOCCN1CCCN2CCCC2C1
InChIInChI=1S/C13H26N2O2/c1-16-10-11-17-9-8-14-5-3-7-15-6-2-4-13(15)12-14/h13H,2-12H2,1H3
InChIKeyQDTDVILFOOXRIY-UHFFFAOYSA-N
XLogP0.82
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 114129851
1-[2-(2-methoxyethoxy)ethyl]-3-methylpiperidine
CID 77147850
3-chloro-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidine
CID 104567095
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine
CID 55165795
2-(4-methoxybutyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115277631
2-[2-[3-(azepan-1-yl)piperidin-1-yl]ethoxy]ethanol
CID 111439692
3-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidine
CID 104567099
2-(2-ethoxyethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115824243
methyl 1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylate
CID 79884507
2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151041
2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 115565138
2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79885800) is 2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is COCCOCCN1CCCN2CCCC2C1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is QDTDVILFOOXRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-16-10-11-17-9-8-14-5-3-7-15-6-2-4-13(15)12-14/h13H,2-12H2,1H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 242.36 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79885800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).