[1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

C22H31N5O2 — CID 26351120

IUPAC[1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESCCOc1ccc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc1
InChIInChI=1S/C22H31N5O2/c1-2-29-20-10-8-18(9-11-20)15-25-12-6-7-19(16-25)27-17-21(23-24-27)22(28)26-13-4-3-5-14-26/h8-11,17,19H,2-7,12-16H2,1H3/t19-/m0/s1
InChIKeyGVJQBUGOJWRNMB-IBGZPJMESA-N
MW397.52 g/mol
LogP3.14
Rot. Bonds6

About [1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

[1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 26351120) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
PubChem CID26351120
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name[1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESCCOc1ccc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc1
InChIInChI=1S/C22H31N5O2/c1-2-29-20-10-8-18(9-11-20)15-25-12-6-7-19(16-25)27-17-21(23-24-27)22(28)26-13-4-3-5-14-26/h8-11,17,19H,2-7,12-16H2,1H3/t19-/m0/s1
InChIKeyGVJQBUGOJWRNMB-IBGZPJMESA-N
XLogP3.14
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45165944
[1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42272938
[1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45240301
[1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42247558
[1-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42319702
piperidin-1-yl-[1-[1-(pyridin-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone
CID 45167027
piperidin-1-yl-[1-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]methanone
CID 45166683
[1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45216946
methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 45244526
(1-cyclohexyltriazol-4-yl)-[(3R)-3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]methanone
CID 42190508
[1-(1-cyclopentylpiperidin-3-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 45215437
[1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42168076

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (CID 26351120) is [1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is CCOc1ccc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc1.
What is the InChIKey of [1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is GVJQBUGOJWRNMB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N5O2/c1-2-29-20-10-8-18(9-11-20)15-25-12-6-7-19(16-25)27-17-21(23-24-27)22(28)26-13-4-3-5-14-26/h8-11,17,19H,2-7,12-16H2,1H3/t19-/m0/s1.
What are the key properties of [1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
[1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 397.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 26351120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).