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

C14H26N2 — CID 79925982

IUPAC2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESC1CC(CN2CCCN3CCCCC3C2)C1
InChIInChI=1S/C14H26N2/c1-2-9-16-10-4-8-15(12-14(16)7-1)11-13-5-3-6-13/h13-14H,1-12H2
InChIKeyYJOBARHYQMNNGB-UHFFFAOYSA-N
MW222.38 g/mol
LogP2.35
Rot. Bonds2

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

2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 79925982) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID79925982
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Name2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESC1CC(CN2CCCN3CCCCC3C2)C1
InChIInChI=1S/C14H26N2/c1-2-9-16-10-4-8-15(12-14(16)7-1)11-13-5-3-6-13/h13-14H,1-12H2
InChIKeyYJOBARHYQMNNGB-UHFFFAOYSA-N
XLogP2.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclopentylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79038048
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CID 79532956
2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939394
2-[(4-ethylcyclohexyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79930234
1-(cyclobutylmethyl)azetidine
CID 89347168
2-cyclobutyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926329
2-(2-ethylsulfonylethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 114112222
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)cyclopentan-1-ol
CID 79925411
3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]piperidine
CID 63169624
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)cycloheptan-1-amine
CID 79924657
[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methanamine
CID 42253697
2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 115565138

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 79925982) is 2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is C1CC(CN2CCCN3CCCCC3C2)C1.
What is the InChIKey of 2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is YJOBARHYQMNNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2/c1-2-9-16-10-4-8-15(12-14(16)7-1)11-13-5-3-6-13/h13-14H,1-12H2.
What are the key properties of 2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 222.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 79925982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).