(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone

C23H26N4O2 — CID 86271408

IUPAC(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@@H](Nc2cnc3ccccc3n2)[C@@H]1C
InChIInChI=1S/C23H26N4O2/c1-3-29-21-13-7-4-9-17(21)23(28)27-14-8-12-18(16(27)2)25-22-15-24-19-10-5-6-11-20(19)26-22/h4-7,9-11,13,15-16,18H,3,8,12,14H2,1-2H3,(H,25,26)/t16-,18+/m0/s1
InChIKeyUBUCZGCYZIJFBC-FUHWJXTLSA-N
MW390.49 g/mol
LogP4.13
Rot. Bonds5

About (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone

(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone (PubChem CID 86271408) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone
PubChem CID86271408
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@@H](Nc2cnc3ccccc3n2)[C@@H]1C
InChIInChI=1S/C23H26N4O2/c1-3-29-21-13-7-4-9-17(21)23(28)27-14-8-12-18(16(27)2)25-22-15-24-19-10-5-6-11-20(19)26-22/h4-7,9-11,13,15-16,18H,3,8,12,14H2,1-2H3,(H,25,26)/t16-,18+/m0/s1
InChIKeyUBUCZGCYZIJFBC-FUHWJXTLSA-N
XLogP4.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone (CID 86271408) is (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone is CCOc1ccccc1C(=O)N1CCC[C@@H](Nc2cnc3ccccc3n2)[C@@H]1C.
What is the InChIKey of (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone?
The InChIKey is UBUCZGCYZIJFBC-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-3-29-21-13-7-4-9-17(21)23(28)27-14-8-12-18(16(27)2)25-22-15-24-19-10-5-6-11-20(19)26-22/h4-7,9-11,13,15-16,18H,3,8,12,14H2,1-2H3,(H,25,26)/t16-,18+/m0/s1.
What are the key properties of (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone?
(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone has a molecular weight of 390.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 86271408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).