2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C17H30N2 — CID 107854223

IUPAC2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESC1=C(CCN2CCCN3CCCCC3C2)CCCC1
InChIInChI=1S/C17H30N2/c1-2-7-16(8-3-1)10-14-18-11-6-13-19-12-5-4-9-17(19)15-18/h7,17H,1-6,8-15H2
InChIKeyIONCLKHWALUKII-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.44
Rot. Bonds3

About 2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 107854223) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID107854223
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESC1=C(CCN2CCCN3CCCCC3C2)CCCC1
InChIInChI=1S/C17H30N2/c1-2-7-16(8-3-1)10-14-18-11-6-13-19-12-5-4-9-17(19)15-18/h7,17H,1-6,8-15H2
InChIKeyIONCLKHWALUKII-UHFFFAOYSA-N
XLogP3.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925920
1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine;trifluoroborane
CID 10944742
2-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 106172775
2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole
CID 79926250
2-[2-(furan-2-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926000
1-[2-(cyclopenten-1-yl)ethyl]-N-methylpyrrolidin-3-amine
CID 106172458
3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole
CID 106408893
3-cyclohexyl-1-[2-(cyclopenten-1-yl)ethyl]-1,4-diazepane
CID 106172745
1-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethylpiperazine
CID 82287017
2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162074
cyclobutyl-[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]methanone
CID 113073170
(3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane
CID 97059249

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 107854223) is 2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is C1=C(CCN2CCCN3CCCCC3C2)CCCC1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is IONCLKHWALUKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-2-7-16(8-3-1)10-14-18-11-6-13-19-12-5-4-9-17(19)15-18/h7,17H,1-6,8-15H2.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 262.44 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 107854223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).