3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine

C20H36N6 — CID 91769174

IUPAC3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCC(N3CCCCCC3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C20H36N6/c1-2-26-19(22-23-20(26)16-13-17(21)14-16)15-24-11-7-18(8-12-24)25-9-5-3-4-6-10-25/h16-18H,2-15,21H2,1H3
InChIKeyFPQMNJJMVGCQKQ-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.34
Rot. Bonds5

About 3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91769174) has the molecular formula C20H36N6 and a molecular weight of 360.55 g/mol. Its IUPAC name is 3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91769174
Molecular FormulaC20H36N6
Molecular Weight360.55 g/mol
Exact Mass360.30
IUPAC Name3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCC(N3CCCCCC3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C20H36N6/c1-2-26-19(22-23-20(26)16-13-17(21)14-16)15-24-11-7-18(8-12-24)25-9-5-3-4-6-10-25/h16-18H,2-15,21H2,1H3
InChIKeyFPQMNJJMVGCQKQ-UHFFFAOYSA-N
XLogP2.34
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91769174) is 3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine is CCn1c(CN2CCC(N3CCCCCC3)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is FPQMNJJMVGCQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6/c1-2-26-19(22-23-20(26)16-13-17(21)14-16)15-24-11-7-18(8-12-24)25-9-5-3-4-6-10-25/h16-18H,2-15,21H2,1H3.
What are the key properties of 3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 360.55 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(azepan-1-yl)piperidin-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91769174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).