2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide

C19H19ClFN5O3 — CID 648316

IUPAC2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide
SMILESCOCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H19ClFN5O3/c1-29-9-8-22-18(27)11-25(13-6-7-15(21)14(20)10-13)19(28)12-26-17-5-3-2-4-16(17)23-24-26/h2-7,10H,8-9,11-12H2,1H3,(H,22,27)
InChIKeyPTXRHIMUNGDHDW-UHFFFAOYSA-N
MW419.84 g/mol
LogP2.02
Rot. Bonds8

About 2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide

2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide (PubChem CID 648316) has the molecular formula C19H19ClFN5O3 and a molecular weight of 419.84 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide
PubChem CID648316
Molecular FormulaC19H19ClFN5O3
Molecular Weight419.84 g/mol
Exact Mass419.12
IUPAC Name2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide
SMILESCOCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H19ClFN5O3/c1-29-9-8-22-18(27)11-25(13-6-7-15(21)14(20)10-13)19(28)12-26-17-5-3-2-4-16(17)23-24-26/h2-7,10H,8-9,11-12H2,1H3,(H,22,27)
InChIKeyPTXRHIMUNGDHDW-UHFFFAOYSA-N
XLogP2.02
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(Dimethylamino)anilino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 2554025
2-[2-(1,2,3-Benzotriazol-1-YL)-N-(4-methylphenyl)acetamido]-N-(2-methoxyethyl)acetamide
CID 3212217
Mat-pos-06036648-5
CID 156907123
2-(1H-benzotriazol-1-yl)-N-(3-chlorophenyl)acetamide
CID 3398980
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
2-Benzotriazol-1-yl-N-(3-fluoro-4-methyl-phenyl)-N-[(2-methoxy-ethylcarbamoyl)-methyl]-acetamide
CID 3212222
EDJ-MED-06d94977-1
CID 154872711
2-Benzotriazol-1-yl-N-[(2-methoxy-ethylcarbamoyl)-methyl]-N-phenyl-acetamide
CID 645268
N-(3-Chlorophenyl)-4-(5-fluoro-1,2,3-benzotriazol-1-YL)piperidine-1-carboxamide
CID 1469797
2-[2-(1,2,3-Benzotriazol-1-YL)-N-(2-methylphenyl)acetamido]-N-(2-methoxyethyl)acetamide
CID 3212216
2-(Benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 26026302

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide (CID 648316) is 2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide is COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide?
The InChIKey is PTXRHIMUNGDHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O3/c1-29-9-8-22-18(27)11-25(13-6-7-15(21)14(20)10-13)19(28)12-26-17-5-3-2-4-16(17)23-24-26/h2-7,10H,8-9,11-12H2,1H3,(H,22,27).
What are the key properties of 2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide?
2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide has a molecular weight of 419.84 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide is sourced from PubChem (CID 648316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).