[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate

C18H19N5O3 — CID 2554025

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESCN(C)c1ccc(NC(=O)COC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C18H19N5O3/c1-22(2)14-9-7-13(8-10-14)19-17(24)12-26-18(25)11-23-16-6-4-3-5-15(16)20-21-23/h3-10H,11-12H2,1-2H3,(H,19,24)
InChIKeyIKBKIJUVLCHOHN-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.68
Rot. Bonds6

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (PubChem CID 2554025) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
PubChem CID2554025
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESCN(C)c1ccc(NC(=O)COC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C18H19N5O3/c1-22(2)14-9-7-13(8-10-14)19-17(24)12-26-18(25)11-23-16-6-4-3-5-15(16)20-21-23/h3-10H,11-12H2,1-2H3,(H,19,24)
InChIKeyIKBKIJUVLCHOHN-UHFFFAOYSA-N
XLogP1.68
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(1h-1,2,3-benzotriazol-1-yl)acetate
CID 684169
Benzotriazol-1-yl-acetic acid cyclopentylcarbamoylmethyl ester
CID 23908032
2-Benzotriazol-1-yl-N-(3-chloro-4-fluoro-phenyl)-N-[(2-methoxy-ethylcarbamoyl)-methyl]-acetamide
CID 648316
2-Benzotriazol-1-yl-N-cyclohexyl-acetamide
CID 648490
2-[2-(1,2,3-Benzotriazol-1-YL)-N-(4-methylphenyl)acetamido]-N-(2-methoxyethyl)acetamide
CID 3212217
Benzotriazol-1-yl-acetic acid 1-cyclopentylcarbamoyl-2-methyl-propyl ester
CID 24792741
Benzotriazol-1-yl-acetic acid 1-cyclopentylcarbamoyl-ethyl ester
CID 24793399
{(2-Benzotriazol-1-yl-acetyl)-[(2-methoxy-ethylcarbamoyl)-phenyl-methyl]-amino}-acetic acid ethyl ester
CID 645875
1-[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-2-methoxy-ethanone
CID 649205
2-benzotriazolyl-N-butyl-N-{[N-(2-methoxyethyl)carbamoyl]methyl}acetamide
CID 3212208
2-[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-N-(2-morpholin-4-yl-phenyl)-acetamide
CID 645201
3-(1,2,3-Benzotriazol-1-YL)-N-(4-acetamidophenyl)propanamide
CID 862923

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (CID 2554025) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate is CN(C)c1ccc(NC(=O)COC(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The InChIKey is IKBKIJUVLCHOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-22(2)14-9-7-13(8-10-14)19-17(24)12-26-18(25)11-23-16-6-4-3-5-15(16)20-21-23/h3-10H,11-12H2,1-2H3,(H,19,24).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate has a molecular weight of 353.38 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 2554025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).