(2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone

C21H30N4O3 — CID 121314105

IUPAC(2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1C[C@H](n2nc(C)c(C(C)(C)O)n2)CC[C@H]1C
InChIInChI=1S/C21H30N4O3/c1-6-28-18-10-8-7-9-17(18)20(26)24-13-16(12-11-14(24)2)25-22-15(3)19(23-25)21(4,5)27/h7-10,14,16,27H,6,11-13H2,1-5H3/t14-,16-/m1/s1
InChIKeyPCTSOLDNZSVKNF-GDBMZVCRSA-N
MW386.50 g/mol
LogP3.08
Rot. Bonds5

About (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone

(2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314105) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314105
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1C[C@H](n2nc(C)c(C(C)(C)O)n2)CC[C@H]1C
InChIInChI=1S/C21H30N4O3/c1-6-28-18-10-8-7-9-17(18)20(26)24-13-16(12-11-14(24)2)25-22-15(3)19(23-25)21(4,5)27/h7-10,14,16,27H,6,11-13H2,1-5H3/t14-,16-/m1/s1
InChIKeyPCTSOLDNZSVKNF-GDBMZVCRSA-N
XLogP3.08
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-hydroxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
CID 145074246
[2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
CID 121305922
(2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
CID 121305970
ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate
CID 121314194
[2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
CID 121314187
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 40537881
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)tetrazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314107
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone
CID 80677476
(2-ethoxyphenyl)-[3-(triazol-2-yl)azetidin-1-yl]methanone
CID 131701893
[2-(2,2-difluoroethoxy)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone
CID 121344716
(2,6-dimethylpiperazin-1-yl)-(2-ethoxyphenyl)methanone
CID 63909598
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone (CID 121314105) is (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone is CCOc1ccccc1C(=O)N1C[C@H](n2nc(C)c(C(C)(C)O)n2)CC[C@H]1C.
What is the InChIKey of (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is PCTSOLDNZSVKNF-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-6-28-18-10-8-7-9-17(18)20(26)24-13-16(12-11-14(24)2)25-22-15(3)19(23-25)21(4,5)27/h7-10,14,16,27H,6,11-13H2,1-5H3/t14-,16-/m1/s1.
What are the key properties of (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
(2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 386.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).