[3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate

C14H15N3O4 — CID 174948799

IUPAC[3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate
SMILESO=COCc1cncn1NC(=O)COCc1ccccc1
InChIInChI=1S/C14H15N3O4/c18-11-21-8-13-6-15-10-17(13)16-14(19)9-20-7-12-4-2-1-3-5-12/h1-6,10-11H,7-9H2,(H,16,19)
InChIKeyKDXRGJJBHSKVGR-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.84
Rot. Bonds8

About [3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate

[3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate (PubChem CID 174948799) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is [3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate.

Molecular Properties

Compound Name[3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate
PubChem CID174948799
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name[3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate
SMILESO=COCc1cncn1NC(=O)COCc1ccccc1
InChIInChI=1S/C14H15N3O4/c18-11-21-8-13-6-15-10-17(13)16-14(19)9-20-7-12-4-2-1-3-5-12/h1-6,10-11H,7-9H2,(H,16,19)
InChIKeyKDXRGJJBHSKVGR-UHFFFAOYSA-N
XLogP0.84
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate?
The IUPAC name of [3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate (CID 174948799) is [3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate.
What is the SMILES notation for [3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate?
The canonical SMILES for [3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate is O=COCc1cncn1NC(=O)COCc1ccccc1.
What is the InChIKey of [3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate?
The InChIKey is KDXRGJJBHSKVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-11-21-8-13-6-15-10-17(13)16-14(19)9-20-7-12-4-2-1-3-5-12/h1-6,10-11H,7-9H2,(H,16,19).
What are the key properties of [3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate?
[3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate has a molecular weight of 289.29 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-phenylmethoxyacetyl)amino]imidazol-4-yl]methyl formate is sourced from PubChem (CID 174948799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).