(2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C19H26N4O3 — CID 95110997

IUPAC(2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@H](c2n[nH]c(CCOC)n2)C1
InChIInChI=1S/C19H26N4O3/c1-3-26-16-9-5-4-8-15(16)19(24)23-11-6-7-14(13-23)18-20-17(21-22-18)10-12-25-2/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,20,21,22)/t14-/m0/s1
InChIKeyIKNJUTHIMVMPLY-AWEZNQCLSA-N
MW358.44 g/mol
LogP2.41
Rot. Bonds7

About (2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

(2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 95110997) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID95110997
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@H](c2n[nH]c(CCOC)n2)C1
InChIInChI=1S/C19H26N4O3/c1-3-26-16-9-5-4-8-15(16)19(24)23-11-6-7-14(13-23)18-20-17(21-22-18)10-12-25-2/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,20,21,22)/t14-/m0/s1
InChIKeyIKNJUTHIMVMPLY-AWEZNQCLSA-N
XLogP2.41
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 53192150
(5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 53192137
2-[2-[1-(2-ethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide
CID 110083324
2-[2-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide
CID 125008595
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 53192403
methyl 1-(2-ethoxybenzoyl)piperidine-3-carboxylate
CID 78919045
(2,6-dimethoxy-3-pyridinyl)-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192131
(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
[3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 63395748
(2-ethoxyphenyl)-[(3R)-3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone
CID 95110202
(2-ethoxyphenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone
CID 53191203

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 95110997) is (2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is CCOc1ccccc1C(=O)N1CCC[C@H](c2n[nH]c(CCOC)n2)C1.
What is the InChIKey of (2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is IKNJUTHIMVMPLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-3-26-16-9-5-4-8-15(16)19(24)23-11-6-7-14(13-23)18-20-17(21-22-18)10-12-25-2/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,20,21,22)/t14-/m0/s1.
What are the key properties of (2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 358.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[(3S)-3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95110997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).