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

C23H29N3O — CID 122533484

IUPAC1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene
SMILES[N-]=[N+]=NC[C@H](OCc1ccc(CCC2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H29N3O/c24-26-25-17-23(22-9-5-2-6-10-22)27-18-21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h2,5-6,9-10,13-16,19,23H,1,3-4,7-8,11-12,17-18H2/t23-/m0/s1
InChIKeyMMZAXUVYXQGONU-QHCPKHFHSA-N
MW363.51 g/mol
LogP6.77
Rot. Bonds9

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

1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene (PubChem CID 122533484) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene.

Molecular Properties

Compound Name1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene
PubChem CID122533484
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene
SMILES[N-]=[N+]=NC[C@H](OCc1ccc(CCC2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H29N3O/c24-26-25-17-23(22-9-5-2-6-10-22)27-18-21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h2,5-6,9-10,13-16,19,23H,1,3-4,7-8,11-12,17-18H2/t23-/m0/s1
InChIKeyMMZAXUVYXQGONU-QHCPKHFHSA-N
XLogP6.77
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 56.77
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-cyclohexylethyl)benzene?
The IUPAC name of 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene (CID 122533484) is 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene.
What is the SMILES notation for 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene?
The canonical SMILES for 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene is [N-]=[N+]=NC[C@H](OCc1ccc(CCC2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene?
The InChIKey is MMZAXUVYXQGONU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29N3O/c24-26-25-17-23(22-9-5-2-6-10-22)27-18-21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h2,5-6,9-10,13-16,19,23H,1,3-4,7-8,11-12,17-18H2/t23-/m0/s1.
What are the key properties of 1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene?
1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene has a molecular weight of 363.51 g/mol, XLogP of 6.77, 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-cyclohexylethyl)benzene is sourced from PubChem (CID 122533484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).