ethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate

C21H23N5O2 — CID 10926932

IUPACethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate
SMILESCCOC(=O)C(/C=N/N1CC1c1ccccc1)(CCN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C21H23N5O2/c1-2-28-20(27)21(13-14-23-25-22,18-11-7-4-8-12-18)16-24-26-15-19(26)17-9-5-3-6-10-17/h3-12,16,19H,2,13-15H2,1H3/b24-16+
InChIKeyVAYIGQIAZZMVLX-LFVJCYFKSA-N
MW377.45 g/mol
LogP4.23
Rot. Bonds9

About ethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate

ethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate (PubChem CID 10926932) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is ethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate.

Molecular Properties

Compound Nameethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate
PubChem CID10926932
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Nameethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate
SMILESCCOC(=O)C(/C=N/N1CC1c1ccccc1)(CCN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C21H23N5O2/c1-2-28-20(27)21(13-14-23-25-22,18-11-7-4-8-12-18)16-24-26-15-19(26)17-9-5-3-6-10-17/h3-12,16,19H,2,13-15H2,1H3/b24-16+
InChIKeyVAYIGQIAZZMVLX-LFVJCYFKSA-N
XLogP4.23
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate?
The IUPAC name of ethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate (CID 10926932) is ethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate.
What is the SMILES notation for ethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate?
The canonical SMILES for ethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate is CCOC(=O)C(/C=N/N1CC1c1ccccc1)(CCN=[N+]=[N-])c1ccccc1.
What is the InChIKey of ethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate?
The InChIKey is VAYIGQIAZZMVLX-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-28-20(27)21(13-14-23-25-22,18-11-7-4-8-12-18)16-24-26-15-19(26)17-9-5-3-6-10-17/h3-12,16,19H,2,13-15H2,1H3/b24-16+.
What are the key properties of ethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate?
ethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate has a molecular weight of 377.45 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-azido-2-phenyl-2-[(E)-(2-phenylaziridin-1-yl)iminomethyl]butanoate is sourced from PubChem (CID 10926932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).