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

C16H23ClN2O — CID 49235631

IUPAC2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESClc1ccc(OCCN2CCCN3CCCC3C2)cc1
InChIInChI=1S/C16H23ClN2O/c17-14-4-6-16(7-5-14)20-12-11-18-8-2-10-19-9-1-3-15(19)13-18/h4-7,15H,1-3,8-13H2
InChIKeyNZZXDNKKRSQUGE-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.89
Rot. Bonds4

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

2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 49235631) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID49235631
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESClc1ccc(OCCN2CCCN3CCCC3C2)cc1
InChIInChI=1S/C16H23ClN2O/c17-14-4-6-16(7-5-14)20-12-11-18-8-2-10-19-9-1-3-15(19)13-18/h4-7,15H,1-3,8-13H2
InChIKeyNZZXDNKKRSQUGE-UHFFFAOYSA-N
XLogP2.89
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49235694
1-[2-(4-chlorophenoxy)ethyl]-3-methoxypiperidine
CID 45252246
2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49235633
2-[2-(4-chlorophenyl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925920
4-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 78954854
5-[1-[2-(4-chlorophenoxy)ethyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 60525893
2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49234217
1-[2-(4-chlorophenoxy)ethyl]azetidin-3-ol
CID 63091463
1-[1-[3-(4-chlorophenoxy)propyl]azetidin-3-yl]piperazine
CID 66196373
(3R)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpiperazine
CID 96925924
2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline
CID 79940825
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
CID 79929384

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 49235631) is 2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Clc1ccc(OCCN2CCCN3CCCC3C2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is NZZXDNKKRSQUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c17-14-4-6-16(7-5-14)20-12-11-18-8-2-10-19-9-1-3-15(19)13-18/h4-7,15H,1-3,8-13H2.
What are the key properties of 2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 294.83 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 49235631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).