N-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide

C20H30N2O2 — CID 95717583

IUPACN-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide
SMILESCC(C)=CCN1CCC[C@](O)(CNC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H30N2O2/c1-17(2)9-13-22-12-6-10-20(24,11-14-22)16-21-19(23)15-18-7-4-3-5-8-18/h3-5,7-9,24H,6,10-16H2,1-2H3,(H,21,23)/t20-/m1/s1
InChIKeyMTYIAIBJKXABNG-HXUWFJFHSA-N
MW330.47 g/mol
LogP2.53
Rot. Bonds6

About N-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide

N-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide (PubChem CID 95717583) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is N-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide
PubChem CID95717583
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC NameN-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide
SMILESCC(C)=CCN1CCC[C@](O)(CNC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H30N2O2/c1-17(2)9-13-22-12-6-10-20(24,11-14-22)16-21-19(23)15-18-7-4-3-5-8-18/h3-5,7-9,24H,6,10-16H2,1-2H3,(H,21,23)/t20-/m1/s1
InChIKeyMTYIAIBJKXABNG-HXUWFJFHSA-N
XLogP2.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide?
The IUPAC name of N-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide (CID 95717583) is N-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide?
The canonical SMILES for N-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide is CC(C)=CCN1CCC[C@](O)(CNC(=O)Cc2ccccc2)CC1.
What is the InChIKey of N-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide?
The InChIKey is MTYIAIBJKXABNG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-17(2)9-13-22-12-6-10-20(24,11-14-22)16-21-19(23)15-18-7-4-3-5-8-18/h3-5,7-9,24H,6,10-16H2,1-2H3,(H,21,23)/t20-/m1/s1.
What are the key properties of N-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide?
N-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide has a molecular weight of 330.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-4-hydroxy-1-(3-methylbut-2-enyl)azepan-4-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 95717583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).