2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine

C16H21N3O — CID 11747682

IUPAC2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine
SMILESCN1CC(C2=NCCN2)Oc2cc3c(cc21)CCCC3
InChIInChI=1S/C16H21N3O/c1-19-10-15(16-17-6-7-18-16)20-14-9-12-5-3-2-4-11(12)8-13(14)19/h8-9,15H,2-7,10H2,1H3,(H,17,18)
InChIKeyPYSXCISDOZYQHZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.76
Rot. Bonds1

About 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine

2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine (PubChem CID 11747682) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine
PubChem CID11747682
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine
SMILESCN1CC(C2=NCCN2)Oc2cc3c(cc21)CCCC3
InChIInChI=1S/C16H21N3O/c1-19-10-15(16-17-6-7-18-16)20-14-9-12-5-3-2-4-11(12)8-13(14)19/h8-9,15H,2-7,10H2,1H3,(H,17,18)
InChIKeyPYSXCISDOZYQHZ-UHFFFAOYSA-N
XLogP1.76
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine (CID 11747682) is 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine is CN1CC(C2=NCCN2)Oc2cc3c(cc21)CCCC3.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine?
The InChIKey is PYSXCISDOZYQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-19-10-15(16-17-6-7-18-16)20-14-9-12-5-3-2-4-11(12)8-13(14)19/h8-9,15H,2-7,10H2,1H3,(H,17,18).
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine?
2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine has a molecular weight of 271.36 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazine is sourced from PubChem (CID 11747682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).