methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate

C16H14N4O3 — CID 645249

IUPACmethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H14N4O3/c1-23-16(22)11-6-8-12(9-7-11)17-15(21)10-20-14-5-3-2-4-13(14)18-19-20/h2-9H,10H2,1H3,(H,17,21)
InChIKeyVVVHNZQEZTWYFA-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.86
Rot. Bonds4

About methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate

methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate (PubChem CID 645249) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
PubChem CID645249
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Namemethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H14N4O3/c1-23-16(22)11-6-8-12(9-7-11)17-15(21)10-20-14-5-3-2-4-13(14)18-19-20/h2-9H,10H2,1H3,(H,17,21)
InChIKeyVVVHNZQEZTWYFA-UHFFFAOYSA-N
XLogP1.86
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate 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-[[2-(benzotriazol-1-yl)acetyl]amino]benzoic acid
CID 855546
2-(benzotriazol-1-yl)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 857306
methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate
CID 19342132
N-(3-acetylphenyl)-2-(benzotriazol-1-yl)acetamide
CID 863030
N-[4-(azepan-1-yl)phenyl]-2-(benzotriazol-1-yl)acetamide
CID 17421387
methyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate
CID 26098218
N-(5-acetamido-2-methoxyphenyl)-2-(benzotriazol-1-yl)acetamide
CID 17457964
2-(benzotriazol-1-yl)-N-[4-(3-methoxypiperidin-1-yl)phenyl]acetamide
CID 121141698
N-[3-[[2-(benzotriazol-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 24657521
2-(benzotriazol-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 162786952
(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate
CID 51189087
2-(benzotriazol-1-yl)-N-(3-methoxypropyl)acetamide
CID 35523277

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate (CID 645249) is methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate?
The InChIKey is VVVHNZQEZTWYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-23-16(22)11-6-8-12(9-7-11)17-15(21)10-20-14-5-3-2-4-13(14)18-19-20/h2-9H,10H2,1H3,(H,17,21).
What are the key properties of methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate?
methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate has a molecular weight of 310.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 645249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).