N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide

C20H30N2O4 — CID 110160080

IUPACN-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide
SMILESCCOCC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@H](NC(C)=O)CC1
InChIInChI=1S/C20H30N2O4/c1-3-26-13-19(25)21-14-20(16-7-5-4-6-8-16)11-9-17(22-15(2)23)18(24)10-12-20/h4-8,17-18,24H,3,9-14H2,1-2H3,(H,21,25)(H,22,23)/t17-,18+,20+/m1/s1
InChIKeyDXOCVPWVFBSXID-HBFSDRIKSA-N
MW362.47 g/mol
LogP1.52
Rot. Bonds7

About N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide

N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide (PubChem CID 110160080) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide
PubChem CID110160080
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC NameN-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide
SMILESCCOCC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@H](NC(C)=O)CC1
InChIInChI=1S/C20H30N2O4/c1-3-26-13-19(25)21-14-20(16-7-5-4-6-8-16)11-9-17(22-15(2)23)18(24)10-12-20/h4-8,17-18,24H,3,9-14H2,1-2H3,(H,21,25)(H,22,23)/t17-,18+,20+/m1/s1
InChIKeyDXOCVPWVFBSXID-HBFSDRIKSA-N
XLogP1.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide?
The IUPAC name of N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide (CID 110160080) is N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide.
What is the SMILES notation for N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide?
The canonical SMILES for N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide is CCOCC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@H](NC(C)=O)CC1.
What is the InChIKey of N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide?
The InChIKey is DXOCVPWVFBSXID-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-3-26-13-19(25)21-14-20(16-7-5-4-6-8-16)11-9-17(22-15(2)23)18(24)10-12-20/h4-8,17-18,24H,3,9-14H2,1-2H3,(H,21,25)(H,22,23)/t17-,18+,20+/m1/s1.
What are the key properties of N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide?
N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide has a molecular weight of 362.47 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide is sourced from PubChem (CID 110160080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).