2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C20H36N6O2 — CID 72914317

IUPAC2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCN(CCO)Cc1nnc(C2CCN(C(=O)CN(C)C3CCCC3)CC2)n1C
InChIInChI=1S/C20H36N6O2/c1-23(12-13-27)14-18-21-22-20(25(18)3)16-8-10-26(11-9-16)19(28)15-24(2)17-6-4-5-7-17/h16-17,27H,4-15H2,1-3H3
InChIKeyFAGPNBIODPVEDX-UHFFFAOYSA-N
MW392.55 g/mol
LogP0.82
Rot. Bonds8

About 2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 72914317) has the molecular formula C20H36N6O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID72914317
Molecular FormulaC20H36N6O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Name2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCN(CCO)Cc1nnc(C2CCN(C(=O)CN(C)C3CCCC3)CC2)n1C
InChIInChI=1S/C20H36N6O2/c1-23(12-13-27)14-18-21-22-20(25(18)3)16-8-10-26(11-9-16)19(28)15-24(2)17-6-4-5-7-17/h16-17,27H,4-15H2,1-3H3
InChIKeyFAGPNBIODPVEDX-UHFFFAOYSA-N
XLogP0.82
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 72914317) is 2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is CN(CCO)Cc1nnc(C2CCN(C(=O)CN(C)C3CCCC3)CC2)n1C.
What is the InChIKey of 2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is FAGPNBIODPVEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2/c1-23(12-13-27)14-18-21-22-20(25(18)3)16-8-10-26(11-9-16)19(28)15-24(2)17-6-4-5-7-17/h16-17,27H,4-15H2,1-3H3.
What are the key properties of 2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 392.55 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl(methyl)amino]-1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 72914317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).