methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate

C14H17N3O3 — CID 62748889

IUPACmethyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NCc2nc[nH]c2C)cc1
InChIInChI=1S/C14H17N3O3/c1-10-13(17-9-16-10)7-15-11-3-5-12(6-4-11)20-8-14(18)19-2/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyOJRNZGNPZIXQEB-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.88
Rot. Bonds6

About methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate

methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate (PubChem CID 62748889) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate
PubChem CID62748889
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NCc2nc[nH]c2C)cc1
InChIInChI=1S/C14H17N3O3/c1-10-13(17-9-16-10)7-15-11-3-5-12(6-4-11)20-8-14(18)19-2/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyOJRNZGNPZIXQEB-UHFFFAOYSA-N
XLogP1.88
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-methyl-1H-imidazol-4-yl)methylamino]benzamide
CID 62747967
4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62746905
methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate
CID 43676782
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate
CID 79570390
methyl 2-[4-[(2-bromophenyl)methylamino]phenoxy]acetate
CID 43676822
methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate
CID 102831915
2-fluoro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzamide
CID 62748327
methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-[4-[2-(tert-butylamino)ethylamino]phenoxy]acetate
CID 107444896
2-chloro-N,N-dimethyl-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzamide
CID 62749405
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 114262750

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate (CID 62748889) is methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate is COC(=O)COc1ccc(NCc2nc[nH]c2C)cc1.
What is the InChIKey of methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate?
The InChIKey is OJRNZGNPZIXQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10-13(17-9-16-10)7-15-11-3-5-12(6-4-11)20-8-14(18)19-2/h3-6,9,15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate?
methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate has a molecular weight of 275.31 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate is sourced from PubChem (CID 62748889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).