N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide

C16H16N4O2 — CID 100913762

IUPACN-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@@H](O)[C@@H](N=[N+]=[N-])c2ccccc2)cc1
InChIInChI=1S/C16H16N4O2/c1-11(21)18-14-9-7-13(8-10-14)16(22)15(19-20-17)12-5-3-2-4-6-12/h2-10,15-16,22H,1H3,(H,18,21)/t15-,16+/m0/s1
InChIKeyIWMJHWZGSYGCCX-JKSUJKDBSA-N
MW296.33 g/mol
LogP3.73
Rot. Bonds5

About N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide

N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide (PubChem CID 100913762) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide
PubChem CID100913762
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC NameN-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@@H](O)[C@@H](N=[N+]=[N-])c2ccccc2)cc1
InChIInChI=1S/C16H16N4O2/c1-11(21)18-14-9-7-13(8-10-14)16(22)15(19-20-17)12-5-3-2-4-6-12/h2-10,15-16,22H,1H3,(H,18,21)/t15-,16+/m0/s1
InChIKeyIWMJHWZGSYGCCX-JKSUJKDBSA-N
XLogP3.73
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

methyl (2S,3R)-2-azido-3-hydroxy-3-phenylpropanoate
CID 15138856
(1R)-2-azido-1-phenylpropan-1-ol
CID 89372094
(3R)-2-amino-3-azido-3-phenylpropanoic acid
CID 143087453
tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate
CID 10539484
N-[4-[cyano(phenyl)methyl]phenyl]acetamide
CID 2832029
(2S,3R)-2-azido-3-hydroxy-1,3-diphenylpropan-1-one
CID 10445684
N-(4-azidophenyl)acetamide
CID 4315161
(2R)-1-azido-1-phenylpropan-2-amine
CID 118411737
cobalt;N-phenylacetamide
CID 158689050
N-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetamide
CID 171862528
N-[4-(benzhydrylcarbamoylamino)phenyl]acetamide
CID 108867378
butyl 3-azido-2-hydroxy-3-phenylpropanoate
CID 20606299

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide?
The IUPAC name of N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide (CID 100913762) is N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide is CC(=O)Nc1ccc([C@@H](O)[C@@H](N=[N+]=[N-])c2ccccc2)cc1.
What is the InChIKey of N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide?
The InChIKey is IWMJHWZGSYGCCX-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-11(21)18-14-9-7-13(8-10-14)16(22)15(19-20-17)12-5-3-2-4-6-12/h2-10,15-16,22H,1H3,(H,18,21)/t15-,16+/m0/s1.
What are the key properties of N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide?
N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide has a molecular weight of 296.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,2S)-2-azido-1-hydroxy-2-phenylethyl]phenyl]acetamide is sourced from PubChem (CID 100913762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).