2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide

C18H20FN5O2 — CID 119073637

IUPAC2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide
SMILESNCCOc1ccc(F)cc1C(=O)NCCCn1nnc2ccccc21
InChIInChI=1S/C18H20FN5O2/c19-13-6-7-17(26-11-8-20)14(12-13)18(25)21-9-3-10-24-16-5-2-1-4-15(16)22-23-24/h1-2,4-7,12H,3,8-11,20H2,(H,21,25)
InChIKeyOPOAHIVANRCGBJ-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.73
Rot. Bonds8

About 2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide

2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide (PubChem CID 119073637) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide
PubChem CID119073637
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide
SMILESNCCOc1ccc(F)cc1C(=O)NCCCn1nnc2ccccc21
InChIInChI=1S/C18H20FN5O2/c19-13-6-7-17(26-11-8-20)14(12-13)18(25)21-9-3-10-24-16-5-2-1-4-15(16)22-23-24/h1-2,4-7,12H,3,8-11,20H2,(H,21,25)
InChIKeyOPOAHIVANRCGBJ-UHFFFAOYSA-N
XLogP1.73
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethoxy)-N-cyclopropyl-5-fluorobenzamide;hydrochloride
CID 166174911
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
2-(2-aminoethoxy)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-fluorobenzamide
CID 126447738
2-(2-aminoethoxy)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-fluorobenzamide
CID 126447739
2-(2-aminoethoxy)-5-fluoro-N-propan-2-ylbenzamide;hydrochloride
CID 166174909
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
1-[3-(2-methylphenoxy)propyl]benzotriazole
CID 3161273
2-(2-aminoethoxy)-5-fluoro-N-(oxan-4-yl)benzamide;hydrochloride
CID 166174931
2-fluoro-N-[3-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16983065
N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 74232653
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
N-[3-(2-aminoethoxy)propyl]-2,5-difluorobenzamide
CID 106307851

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide?
The IUPAC name of 2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide (CID 119073637) is 2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide.
What is the SMILES notation for 2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide?
The canonical SMILES for 2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide is NCCOc1ccc(F)cc1C(=O)NCCCn1nnc2ccccc21.
What is the InChIKey of 2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide?
The InChIKey is OPOAHIVANRCGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c19-13-6-7-17(26-11-8-20)14(12-13)18(25)21-9-3-10-24-16-5-2-1-4-15(16)22-23-24/h1-2,4-7,12H,3,8-11,20H2,(H,21,25).
What are the key properties of 2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide?
2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide has a molecular weight of 357.39 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide is sourced from PubChem (CID 119073637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).