methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate

C11H18N6O2 — CID 66191205

IUPACmethyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate
SMILESCCCn1cncc1C(NCCN=[N+]=[N-])C(=O)OC
InChIInChI=1S/C11H18N6O2/c1-3-6-17-8-13-7-9(17)10(11(18)19-2)14-4-5-15-16-12/h7-8,10,14H,3-6H2,1-2H3
InChIKeyIOVDOIFNKCKWAY-UHFFFAOYSA-N
MW266.31 g/mol
LogP1.41
Rot. Bonds8

About methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate

methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate (PubChem CID 66191205) has the molecular formula C11H18N6O2 and a molecular weight of 266.31 g/mol. Its IUPAC name is methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate
PubChem CID66191205
Molecular FormulaC11H18N6O2
Molecular Weight266.31 g/mol
Exact Mass266.15
IUPAC Namemethyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate
SMILESCCCn1cncc1C(NCCN=[N+]=[N-])C(=O)OC
InChIInChI=1S/C11H18N6O2/c1-3-6-17-8-13-7-9(17)10(11(18)19-2)14-4-5-15-16-12/h7-8,10,14H,3-6H2,1-2H3
InChIKeyIOVDOIFNKCKWAY-UHFFFAOYSA-N
XLogP1.41
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate?
The IUPAC name of methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate (CID 66191205) is methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate?
The canonical SMILES for methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate is CCCn1cncc1C(NCCN=[N+]=[N-])C(=O)OC.
What is the InChIKey of methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate?
The InChIKey is IOVDOIFNKCKWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2/c1-3-6-17-8-13-7-9(17)10(11(18)19-2)14-4-5-15-16-12/h7-8,10,14H,3-6H2,1-2H3.
What are the key properties of methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate?
methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate has a molecular weight of 266.31 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate is sourced from PubChem (CID 66191205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).