2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate

C17H18N4O2 — CID 127035333

IUPAC2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCCn2nnc3ccccc32)c1
InChIInChI=1S/C17H18N4O2/c1-20(2)14-7-5-6-13(12-14)17(22)23-11-10-21-16-9-4-3-8-15(16)18-19-21/h3-9,12H,10-11H2,1-2H3
InChIKeyKLUGCHPVFNYRSQ-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.35
Rot. Bonds5

About 2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate

2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate (PubChem CID 127035333) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate
PubChem CID127035333
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCCn2nnc3ccccc32)c1
InChIInChI=1S/C17H18N4O2/c1-20(2)14-7-5-6-13(12-14)17(22)23-11-10-21-16-9-4-3-8-15(16)18-19-21/h3-9,12H,10-11H2,1-2H3
InChIKeyKLUGCHPVFNYRSQ-UHFFFAOYSA-N
XLogP2.35
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-2-oxoethyl 1H-benzotriazol-1-ylacetate
CID 951091
Benzotriazol-1-YL-acetic acid benzyl ester
CID 854230
Propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate
CID 9100473
[2-[(3-Fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 9104651
Ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 657481
1-(1-Methoxypropan-2-yl)benzotriazole-5-carboxylic acid
CID 10263467
1-(2-methoxy-ethyl)-1H-benzotriazole-5-carboxylic acid
CID 10398583
1-(2-Ethoxyethyl)benzotriazole-5-carboxylic acid
CID 10421571
4-[(1H-1,2,3-benzotriazol-1-yl)methyl]benzoic acid
CID 7131154
4-[[2-(1-Benzotriazolyl)-1-oxoethyl]amino]benzoic acid methyl ester
CID 645249
3-[[2-(1-Benzotriazolyl)-1-oxoethyl]amino]benzoic acid methyl ester
CID 645762
Prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate
CID 658532

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate?
The IUPAC name of 2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate (CID 127035333) is 2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate.
What is the SMILES notation for 2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate?
The canonical SMILES for 2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCCn2nnc3ccccc32)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate?
The InChIKey is KLUGCHPVFNYRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-20(2)14-7-5-6-13(12-14)17(22)23-11-10-21-16-9-4-3-8-15(16)18-19-21/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate?
2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate has a molecular weight of 310.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate is sourced from PubChem (CID 127035333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).