2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine

C16H29N3 — CID 54173781

IUPAC2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine
SMILESCCCCCCCCN1CCCCn2cc(C)nc21
InChIInChI=1S/C16H29N3/c1-3-4-5-6-7-8-11-18-12-9-10-13-19-14-15(2)17-16(18)19/h14H,3-13H2,1-2H3
InChIKeyOWVMRVSEOMWCLJ-UHFFFAOYSA-N
MW263.43 g/mol
LogP4.15
Rot. Bonds7

About 2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine

2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine (PubChem CID 54173781) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine.

Molecular Properties

Compound Name2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine
PubChem CID54173781
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine
SMILESCCCCCCCCN1CCCCn2cc(C)nc21
InChIInChI=1S/C16H29N3/c1-3-4-5-6-7-8-11-18-12-9-10-13-19-14-15(2)17-16(18)19/h14H,3-13H2,1-2H3
InChIKeyOWVMRVSEOMWCLJ-UHFFFAOYSA-N
XLogP4.15
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine?
The IUPAC name of 2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine (CID 54173781) is 2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine.
What is the SMILES notation for 2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine?
The canonical SMILES for 2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine is CCCCCCCCN1CCCCn2cc(C)nc21.
What is the InChIKey of 2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine?
The InChIKey is OWVMRVSEOMWCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-3-4-5-6-7-8-11-18-12-9-10-13-19-14-15(2)17-16(18)19/h14H,3-13H2,1-2H3.
What are the key properties of 2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine?
2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine has a molecular weight of 263.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-octyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine is sourced from PubChem (CID 54173781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).