2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide

C24H39N3O3 — CID 110160279

IUPAC2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide
SMILESCN(Cc1cc(C(C)(C)C)ccc1OCC(N)=O)[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O
InChIInChI=1S/C24H39N3O3/c1-24(2,3)18-10-11-21(30-16-22(25)28)17(14-18)15-26(4)19-8-7-9-20(23(19)29)27-12-5-6-13-27/h10-11,14,19-20,23,29H,5-9,12-13,15-16H2,1-4H3,(H2,25,28)/t19-,20-,23-/m1/s1
InChIKeyQSRRHMBCHDRJDP-TXTKFYIRSA-N
MW417.59 g/mol
LogP2.66
Rot. Bonds7

About 2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide

2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide (PubChem CID 110160279) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide
PubChem CID110160279
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Name2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide
SMILESCN(Cc1cc(C(C)(C)C)ccc1OCC(N)=O)[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O
InChIInChI=1S/C24H39N3O3/c1-24(2,3)18-10-11-21(30-16-22(25)28)17(14-18)15-26(4)19-8-7-9-20(23(19)29)27-12-5-6-13-27/h10-11,14,19-20,23,29H,5-9,12-13,15-16H2,1-4H3,(H2,25,28)/t19-,20-,23-/m1/s1
InChIKeyQSRRHMBCHDRJDP-TXTKFYIRSA-N
XLogP2.66
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide (CID 110160279) is 2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide is CN(Cc1cc(C(C)(C)C)ccc1OCC(N)=O)[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O.
What is the InChIKey of 2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide?
The InChIKey is QSRRHMBCHDRJDP-TXTKFYIRSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-24(2,3)18-10-11-21(30-16-22(25)28)17(14-18)15-26(4)19-8-7-9-20(23(19)29)27-12-5-6-13-27/h10-11,14,19-20,23,29H,5-9,12-13,15-16H2,1-4H3,(H2,25,28)/t19-,20-,23-/m1/s1.
What are the key properties of 2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide?
2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide has a molecular weight of 417.59 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide is sourced from PubChem (CID 110160279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).