2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone

C23H32N4O3 — CID 154877936

IUPAC2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone
SMILESCCOC(C(=O)N1CCCC(n2cc(-c3ccc(OC)cc3)nn2)C1)C1CCCC1
InChIInChI=1S/C23H32N4O3/c1-3-30-22(18-7-4-5-8-18)23(28)26-14-6-9-19(15-26)27-16-21(24-25-27)17-10-12-20(29-2)13-11-17/h10-13,16,18-19,22H,3-9,14-15H2,1-2H3
InChIKeyOPIRUNOVIZCTMU-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.71
Rot. Bonds7

About 2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone

2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 154877936) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone
PubChem CID154877936
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone
SMILESCCOC(C(=O)N1CCCC(n2cc(-c3ccc(OC)cc3)nn2)C1)C1CCCC1
InChIInChI=1S/C23H32N4O3/c1-3-30-22(18-7-4-5-8-18)23(28)26-14-6-9-19(15-26)27-16-21(24-25-27)17-10-12-20(29-2)13-11-17/h10-13,16,18-19,22H,3-9,14-15H2,1-2H3
InChIKeyOPIRUNOVIZCTMU-UHFFFAOYSA-N
XLogP3.71
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
(4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908548
1-[(3S)-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 99964095
(1-cyclohexyltriazol-4-yl)-[(3R)-3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]methanone
CID 42190508
(3,5-dimethoxyphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91919255
[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 91892242
3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149980
1-[(3S)-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
CID 99963903
1-azabicyclo[3.2.1]octan-5-yl-[3-[4-(4-ethoxyphenyl)triazol-1-yl]azetidin-1-yl]methanone
CID 167961970
(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149915
N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150142
(4-methoxyphenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757698

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone (CID 154877936) is 2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone is CCOC(C(=O)N1CCCC(n2cc(-c3ccc(OC)cc3)nn2)C1)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is OPIRUNOVIZCTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-3-30-22(18-7-4-5-8-18)23(28)26-14-6-9-19(15-26)27-16-21(24-25-27)17-10-12-20(29-2)13-11-17/h10-13,16,18-19,22H,3-9,14-15H2,1-2H3.
What are the key properties of 2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone?
2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 412.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-ethoxy-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 154877936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).