1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene

C22H27N3O — CID 122533485

IUPAC1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene
SMILES[N-]=[N+]=NC[C@H](OCc1ccc(CCC2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C22H27N3O/c23-25-24-16-22(21-8-2-1-3-9-21)26-17-20-14-12-19(13-15-20)11-10-18-6-4-5-7-18/h1-3,8-9,12-15,18,22H,4-7,10-11,16-17H2/t22-/m0/s1
InChIKeyUETJOJSMHMQYGO-QFIPXVFZSA-N
MW349.48 g/mol
LogP6.38
Rot. Bonds9

About 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene

1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene (PubChem CID 122533485) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene.

Molecular Properties

Compound Name1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene
PubChem CID122533485
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene
SMILES[N-]=[N+]=NC[C@H](OCc1ccc(CCC2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C22H27N3O/c23-25-24-16-22(21-8-2-1-3-9-21)26-17-20-14-12-19(13-15-20)11-10-18-6-4-5-7-18/h1-3,8-9,12-15,18,22H,4-7,10-11,16-17H2/t22-/m0/s1
InChIKeyUETJOJSMHMQYGO-QFIPXVFZSA-N
XLogP6.38
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene?
The IUPAC name of 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene (CID 122533485) is 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene.
What is the SMILES notation for 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene?
The canonical SMILES for 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene is [N-]=[N+]=NC[C@H](OCc1ccc(CCC2CCCC2)cc1)c1ccccc1.
What is the InChIKey of 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene?
The InChIKey is UETJOJSMHMQYGO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27N3O/c23-25-24-16-22(21-8-2-1-3-9-21)26-17-20-14-12-19(13-15-20)11-10-18-6-4-5-7-18/h1-3,8-9,12-15,18,22H,4-7,10-11,16-17H2/t22-/m0/s1.
What are the key properties of 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene?
1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene has a molecular weight of 349.48 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene is sourced from PubChem (CID 122533485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).