methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate

C16H19N5O2 — CID 10591279

IUPACmethyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(Cn2ccnc2)N=[N+]=[N-])cc1
InChIInChI=1S/C16H19N5O2/c1-23-16(22)4-2-3-13-5-7-14(8-6-13)15(19-20-17)11-21-10-9-18-12-21/h5-10,12,15H,2-4,11H2,1H3
InChIKeyWSMXKURDLFPXKK-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.43
Rot. Bonds8

About methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate

methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate (PubChem CID 10591279) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate
PubChem CID10591279
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Namemethyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(Cn2ccnc2)N=[N+]=[N-])cc1
InChIInChI=1S/C16H19N5O2/c1-23-16(22)4-2-3-13-5-7-14(8-6-13)15(19-20-17)11-21-10-9-18-12-21/h5-10,12,15H,2-4,11H2,1H3
InChIKeyWSMXKURDLFPXKK-UHFFFAOYSA-N
XLogP3.43
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.43
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate?
The IUPAC name of methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate (CID 10591279) is methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate?
The canonical SMILES for methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate is COC(=O)CCCc1ccc(C(Cn2ccnc2)N=[N+]=[N-])cc1.
What is the InChIKey of methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate?
The InChIKey is WSMXKURDLFPXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-23-16(22)4-2-3-13-5-7-14(8-6-13)15(19-20-17)11-21-10-9-18-12-21/h5-10,12,15H,2-4,11H2,1H3.
What are the key properties of methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate?
methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate has a molecular weight of 313.36 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate is sourced from PubChem (CID 10591279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).