1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane

C18H31N5 — CID 171910200

IUPAC1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane
SMILESCc1cnc(C)c(N2CCN(CCN3CCCCCC3)CC2)n1
InChIInChI=1S/C18H31N5/c1-16-15-19-17(2)18(20-16)23-13-11-22(12-14-23)10-9-21-7-5-3-4-6-8-21/h15H,3-14H2,1-2H3
InChIKeyBTFVKHLAWSQZLA-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.09
Rot. Bonds4

About 1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane

1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane (PubChem CID 171910200) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane.

Molecular Properties

Compound Name1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane
PubChem CID171910200
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC Name1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane
SMILESCc1cnc(C)c(N2CCN(CCN3CCCCCC3)CC2)n1
InChIInChI=1S/C18H31N5/c1-16-15-19-17(2)18(20-16)23-13-11-22(12-14-23)10-9-21-7-5-3-4-6-8-21/h15H,3-14H2,1-2H3
InChIKeyBTFVKHLAWSQZLA-UHFFFAOYSA-N
XLogP2.09
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane?
The IUPAC name of 1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane (CID 171910200) is 1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane.
What is the SMILES notation for 1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane?
The canonical SMILES for 1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane is Cc1cnc(C)c(N2CCN(CCN3CCCCCC3)CC2)n1.
What is the InChIKey of 1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane?
The InChIKey is BTFVKHLAWSQZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5/c1-16-15-19-17(2)18(20-16)23-13-11-22(12-14-23)10-9-21-7-5-3-4-6-8-21/h15H,3-14H2,1-2H3.
What are the key properties of 1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane?
1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane has a molecular weight of 317.48 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl]azepane is sourced from PubChem (CID 171910200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).