methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate

C14H17N3O2 — CID 60698042

IUPACmethyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C14H17N3O2/c1-16(10-14(18)19-2)9-12-3-5-13(6-4-12)17-8-7-15-11-17/h3-8,11H,9-10H2,1-2H3
InChIKeyVUAWPZFMYSCFLC-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.48
Rot. Bonds5

About methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate

methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate (PubChem CID 60698042) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate
PubChem CID60698042
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C14H17N3O2/c1-16(10-14(18)19-2)9-12-3-5-13(6-4-12)17-8-7-15-11-17/h3-8,11H,9-10H2,1-2H3
InChIKeyVUAWPZFMYSCFLC-UHFFFAOYSA-N
XLogP1.48
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(4-imidazol-1-ylphenyl)methyl-methylamino]methyl]-N-methylbenzamide
CID 138041303
3-[(4-imidazol-1-ylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 86850598
3-[(4-imidazol-1-ylphenyl)methyl-methylamino]-N-methylbutanamide
CID 56720189
methyl 2-[(4-tert-butylphenyl)methyl-methylamino]acetate
CID 60670466
methyl 2-[(3,4-dichlorophenyl)methyl-methylamino]acetate
CID 60670410
2-(4-imidazol-1-ylphenyl)acetic acid;hydrochloride
CID 122163959
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]benzamide
CID 31533303
1-(4-imidazol-1-ylphenyl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
CID 70734697
N-[(4-imidazol-1-ylphenyl)methyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 46772606
1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
CID 51928394
methyl 2-hydroxy-2-(4-imidazol-1-ylphenyl)acetate
CID 117335977

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate?
The IUPAC name of methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate (CID 60698042) is methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate is COC(=O)CN(C)Cc1ccc(-n2ccnc2)cc1.
What is the InChIKey of methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate?
The InChIKey is VUAWPZFMYSCFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-16(10-14(18)19-2)9-12-3-5-13(6-4-12)17-8-7-15-11-17/h3-8,11H,9-10H2,1-2H3.
What are the key properties of methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate?
methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate has a molecular weight of 259.31 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate is sourced from PubChem (CID 60698042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).