[1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C18H30N4O2 — CID 97228687

IUPAC[1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCCOCCC1(C(=O)N2CCC[C@H](c3n[nH]c(C)n3)C2)CCCC1
InChIInChI=1S/C18H30N4O2/c1-3-24-12-10-18(8-4-5-9-18)17(23)22-11-6-7-15(13-22)16-19-14(2)20-21-16/h15H,3-13H2,1-2H3,(H,19,20,21)/t15-/m0/s1
InChIKeyMUPKLOZLKURKLK-HNNXBMFYSA-N
MW334.46 g/mol
LogP2.81
Rot. Bonds6

About [1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

[1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 97228687) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is [1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID97228687
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name[1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCCOCCC1(C(=O)N2CCC[C@H](c3n[nH]c(C)n3)C2)CCCC1
InChIInChI=1S/C18H30N4O2/c1-3-24-12-10-18(8-4-5-9-18)17(23)22-11-6-7-15(13-22)16-19-14(2)20-21-16/h15H,3-13H2,1-2H3,(H,19,20,21)/t15-/m0/s1
InChIKeyMUPKLOZLKURKLK-HNNXBMFYSA-N
XLogP2.81
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 97228687) is [1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is CCOCCC1(C(=O)N2CCC[C@H](c3n[nH]c(C)n3)C2)CCCC1.
What is the InChIKey of [1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is MUPKLOZLKURKLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-3-24-12-10-18(8-4-5-9-18)17(23)22-11-6-7-15(13-22)16-19-14(2)20-21-16/h15H,3-13H2,1-2H3,(H,19,20,21)/t15-/m0/s1.
What are the key properties of [1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
[1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 334.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyethyl)cyclopentyl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 97228687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).