N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide

C21H32N2O4 — CID 110147434

IUPACN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide
SMILESCCOCC(=O)N(C)[C@@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@H]1O
InChIInChI=1S/C21H32N2O4/c1-4-27-14-20(26)23(3)18-10-12-21(13-11-19(18)25,15-22-16(2)24)17-8-6-5-7-9-17/h5-9,18-19,25H,4,10-15H2,1-3H3,(H,22,24)/t18-,19-,21-/m1/s1
InChIKeyXSEVCIGVHBYLKF-SFHLNBCPSA-N
MW376.50 g/mol
LogP1.86
Rot. Bonds7

About N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide

N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide (PubChem CID 110147434) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide
PubChem CID110147434
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC NameN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide
SMILESCCOCC(=O)N(C)[C@@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@H]1O
InChIInChI=1S/C21H32N2O4/c1-4-27-14-20(26)23(3)18-10-12-21(13-11-19(18)25,15-22-16(2)24)17-8-6-5-7-9-17/h5-9,18-19,25H,4,10-15H2,1-3H3,(H,22,24)/t18-,19-,21-/m1/s1
InChIKeyXSEVCIGVHBYLKF-SFHLNBCPSA-N
XLogP1.86
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide?
The IUPAC name of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide (CID 110147434) is N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide?
The canonical SMILES for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide is CCOCC(=O)N(C)[C@@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@H]1O.
What is the InChIKey of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide?
The InChIKey is XSEVCIGVHBYLKF-SFHLNBCPSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-4-27-14-20(26)23(3)18-10-12-21(13-11-19(18)25,15-22-16(2)24)17-8-6-5-7-9-17/h5-9,18-19,25H,4,10-15H2,1-3H3,(H,22,24)/t18-,19-,21-/m1/s1.
What are the key properties of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide?
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide has a molecular weight of 376.50 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide is sourced from PubChem (CID 110147434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).