[1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

C22H31N5O3 — CID 45240301

IUPAC[1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESCCOc1cccc(CN2CCCC(n3cc(C(=O)N4CCCCC4)nn3)C2)c1O
InChIInChI=1S/C22H31N5O3/c1-2-30-20-10-6-8-17(21(20)28)14-25-11-7-9-18(15-25)27-16-19(23-24-27)22(29)26-12-4-3-5-13-26/h6,8,10,16,18,28H,2-5,7,9,11-15H2,1H3
InChIKeyURSPQZHHHNHCCC-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.85
Rot. Bonds6

About [1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

[1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 45240301) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
PubChem CID45240301
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name[1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESCCOc1cccc(CN2CCCC(n3cc(C(=O)N4CCCCC4)nn3)C2)c1O
InChIInChI=1S/C22H31N5O3/c1-2-30-20-10-6-8-17(21(20)28)14-25-11-7-9-18(15-25)27-16-19(23-24-27)22(29)26-12-4-3-5-13-26/h6,8,10,16,18,28H,2-5,7,9,11-15H2,1H3
InChIKeyURSPQZHHHNHCCC-UHFFFAOYSA-N
XLogP2.85
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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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-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 26351120
[1-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42319702
N,N-diethyl-1-[(3S)-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 42435625
piperidin-1-yl-[1-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]methanone
CID 45166683
1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]-N,N-diethyltriazole-4-carboxamide
CID 45199833
[1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42247558
piperidin-1-yl-[1-[1-(pyridin-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone
CID 45167027
[1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42272938
morpholin-4-yl-[1-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone
CID 45249044
methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate
CID 124874715
1-[(3-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 103881491

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (CID 45240301) is [1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is CCOc1cccc(CN2CCCC(n3cc(C(=O)N4CCCCC4)nn3)C2)c1O.
What is the InChIKey of [1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is URSPQZHHHNHCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-2-30-20-10-6-8-17(21(20)28)14-25-11-7-9-18(15-25)27-16-19(23-24-27)22(29)26-12-4-3-5-13-26/h6,8,10,16,18,28H,2-5,7,9,11-15H2,1H3.
What are the key properties of [1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
[1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 413.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 45240301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).