1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane

C16H27N5O — CID 648148

IUPAC1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane
SMILESCOc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1
InChIInChI=1S/C16H27N5O/c1-22-16-18-14(20-10-6-2-3-7-11-20)17-15(19-16)21-12-8-4-5-9-13-21/h2-13H2,1H3
InChIKeyGNTLAXPJWXIVRN-UHFFFAOYSA-N
MW305.43 g/mol
LogP2.64
Rot. Bonds3

About 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane

1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane (PubChem CID 648148) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane
PubChem CID648148
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane
SMILESCOc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1
InChIInChI=1S/C16H27N5O/c1-22-16-18-14(20-10-6-2-3-7-11-20)17-15(19-16)21-12-8-4-5-9-13-21/h2-13H2,1H3
InChIKeyGNTLAXPJWXIVRN-UHFFFAOYSA-N
XLogP2.64
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane?
The IUPAC name of 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane (CID 648148) is 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane is COc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane?
The InChIKey is GNTLAXPJWXIVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c1-22-16-18-14(20-10-6-2-3-7-11-20)17-15(19-16)21-12-8-4-5-9-13-21/h2-13H2,1H3.
What are the key properties of 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane?
1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane has a molecular weight of 305.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]azepane is sourced from PubChem (CID 648148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).