(3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide

C26H38N2O5 — CID 166100557

IUPAC(3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide
SMILESO=CCOc1ccccc1C1CCC(OC[C@@H]2NCCC[C@@H]2NC(=O)[C@@H]2CCCOC2)CC1
InChIInChI=1S/C26H38N2O5/c29-14-16-32-25-8-2-1-6-22(25)19-9-11-21(12-10-19)33-18-24-23(7-3-13-27-24)28-26(30)20-5-4-15-31-17-20/h1-2,6,8,14,19-21,23-24,27H,3-5,7,9-13,15-18H2,(H,28,30)/t19?,20-,21?,23+,24+/m1/s1
InChIKeyWCDZXUDWKCXFHC-PHHQFMGESA-N
MW458.60 g/mol
LogP2.97
Rot. Bonds9

About (3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide

(3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide (PubChem CID 166100557) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is (3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide
PubChem CID166100557
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Name(3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide
SMILESO=CCOc1ccccc1C1CCC(OC[C@@H]2NCCC[C@@H]2NC(=O)[C@@H]2CCCOC2)CC1
InChIInChI=1S/C26H38N2O5/c29-14-16-32-25-8-2-1-6-22(25)19-9-11-21(12-10-19)33-18-24-23(7-3-13-27-24)28-26(30)20-5-4-15-31-17-20/h1-2,6,8,14,19-21,23-24,27H,3-5,7,9-13,15-18H2,(H,28,30)/t19?,20-,21?,23+,24+/m1/s1
InChIKeyWCDZXUDWKCXFHC-PHHQFMGESA-N
XLogP2.97
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide?
The IUPAC name of (3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide (CID 166100557) is (3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide is O=CCOc1ccccc1C1CCC(OC[C@@H]2NCCC[C@@H]2NC(=O)[C@@H]2CCCOC2)CC1.
What is the InChIKey of (3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide?
The InChIKey is WCDZXUDWKCXFHC-PHHQFMGESA-N. The full InChI is InChI=1S/C26H38N2O5/c29-14-16-32-25-8-2-1-6-22(25)19-9-11-21(12-10-19)33-18-24-23(7-3-13-27-24)28-26(30)20-5-4-15-31-17-20/h1-2,6,8,14,19-21,23-24,27H,3-5,7,9-13,15-18H2,(H,28,30)/t19?,20-,21?,23+,24+/m1/s1.
What are the key properties of (3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide?
(3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide has a molecular weight of 458.60 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide is sourced from PubChem (CID 166100557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).