1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane

C15H24N2O — CID 142939340

IUPAC1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane
SMILESCOC1=CCC(N2CCCN(C)CC2)=CC=C1C
InChIInChI=1S/C15H24N2O/c1-13-5-6-14(7-8-15(13)18-3)17-10-4-9-16(2)11-12-17/h5-6,8H,4,7,9-12H2,1-3H3
InChIKeyZEMDMFCJCGOGOD-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.39
Rot. Bonds2

About 1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane

1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane (PubChem CID 142939340) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane
PubChem CID142939340
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane
SMILESCOC1=CCC(N2CCCN(C)CC2)=CC=C1C
InChIInChI=1S/C15H24N2O/c1-13-5-6-14(7-8-15(13)18-3)17-10-4-9-16(2)11-12-17/h5-6,8H,4,7,9-12H2,1-3H3
InChIKeyZEMDMFCJCGOGOD-UHFFFAOYSA-N
XLogP2.39
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane?
The IUPAC name of 1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane (CID 142939340) is 1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane is COC1=CCC(N2CCCN(C)CC2)=CC=C1C.
What is the InChIKey of 1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane?
The InChIKey is ZEMDMFCJCGOGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-13-5-6-14(7-8-15(13)18-3)17-10-4-9-16(2)11-12-17/h5-6,8H,4,7,9-12H2,1-3H3.
What are the key properties of 1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane?
1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane has a molecular weight of 248.37 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane is sourced from PubChem (CID 142939340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).