3-[4-(3-methylphenyl)piperazin-1-yl]azepane

C17H27N3 — CID 62642253

IUPAC3-[4-(3-methylphenyl)piperazin-1-yl]azepane
SMILESCc1cccc(N2CCN(C3CCCCNC3)CC2)c1
InChIInChI=1S/C17H27N3/c1-15-5-4-7-16(13-15)19-9-11-20(12-10-19)17-6-2-3-8-18-14-17/h4-5,7,13,17-18H,2-3,6,8-12,14H2,1H3
InChIKeyGBHRITVBVDLMIY-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.26
Rot. Bonds2

About 3-[4-(3-methylphenyl)piperazin-1-yl]azepane

3-[4-(3-methylphenyl)piperazin-1-yl]azepane (PubChem CID 62642253) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-[4-(3-methylphenyl)piperazin-1-yl]azepane.

Molecular Properties

Compound Name3-[4-(3-methylphenyl)piperazin-1-yl]azepane
PubChem CID62642253
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name3-[4-(3-methylphenyl)piperazin-1-yl]azepane
SMILESCc1cccc(N2CCN(C3CCCCNC3)CC2)c1
InChIInChI=1S/C17H27N3/c1-15-5-4-7-16(13-15)19-9-11-20(12-10-19)17-6-2-3-8-18-14-17/h4-5,7,13,17-18H,2-3,6,8-12,14H2,1H3
InChIKeyGBHRITVBVDLMIY-UHFFFAOYSA-N
XLogP2.26
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]azepane?
The IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]azepane (CID 62642253) is 3-[4-(3-methylphenyl)piperazin-1-yl]azepane.
What is the SMILES notation for 3-[4-(3-methylphenyl)piperazin-1-yl]azepane?
The canonical SMILES for 3-[4-(3-methylphenyl)piperazin-1-yl]azepane is Cc1cccc(N2CCN(C3CCCCNC3)CC2)c1.
What is the InChIKey of 3-[4-(3-methylphenyl)piperazin-1-yl]azepane?
The InChIKey is GBHRITVBVDLMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-15-5-4-7-16(13-15)19-9-11-20(12-10-19)17-6-2-3-8-18-14-17/h4-5,7,13,17-18H,2-3,6,8-12,14H2,1H3.
What are the key properties of 3-[4-(3-methylphenyl)piperazin-1-yl]azepane?
3-[4-(3-methylphenyl)piperazin-1-yl]azepane has a molecular weight of 273.42 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylphenyl)piperazin-1-yl]azepane is sourced from PubChem (CID 62642253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).