2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide

C20H26IN5O2 — CID 139809654

IUPAC2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCNC(=O)CC(c1ccc(O)cc1)n1nc2ccccc2n1.[I-]
InChIInChI=1S/C20H25N5O2.HI/c1-25(2,3)13-12-21-20(27)14-19(15-8-10-16(26)11-9-15)24-22-17-6-4-5-7-18(17)23-24;/h4-11,19H,12-14H2,1-3H3,(H-,21,26,27);1H
InChIKeyKOPDXGSPPBBHPB-UHFFFAOYSA-N
MW495.37 g/mol
LogP-1.06
Rot. Bonds7

About 2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide

2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide (PubChem CID 139809654) has the molecular formula C20H26IN5O2 and a molecular weight of 495.37 g/mol. Its IUPAC name is 2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide
PubChem CID139809654
Molecular FormulaC20H26IN5O2
Molecular Weight495.37 g/mol
Exact Mass495.11
IUPAC Name2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCNC(=O)CC(c1ccc(O)cc1)n1nc2ccccc2n1.[I-]
InChIInChI=1S/C20H25N5O2.HI/c1-25(2,3)13-12-21-20(27)14-19(15-8-10-16(26)11-9-15)24-22-17-6-4-5-7-18(17)23-24;/h4-11,19H,12-14H2,1-3H3,(H-,21,26,27);1H
InChIKeyKOPDXGSPPBBHPB-UHFFFAOYSA-N
XLogP-1.06
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride
CID 139809622
4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride
CID 139831212
3-(benzotriazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-hydroxy-3-methylphenyl)propanamide
CID 139809640
2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium
CID 20588914
N-[3-(4-hydroxyphenyl)propyl]-4-methyl-3-phenylpentanamide
CID 86972858
3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-pyrrol-1-ylpropanamide
CID 110204989
(3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 125431375
3,3-diphenyl-N-propylpropanamide
CID 4638647
3-(benzotriazol-2-yl)-N-[2-[dimethyl(trimethoxysilyl)silyl]oxyethyl]-2-(4-hydroxyphenyl)propanamide
CID 23209828
(3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125432260
(3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125431340
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 11857553

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide?
The IUPAC name of 2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide (CID 139809654) is 2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide is C[N+](C)(C)CCNC(=O)CC(c1ccc(O)cc1)n1nc2ccccc2n1.[I-].
What is the InChIKey of 2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide?
The InChIKey is KOPDXGSPPBBHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.HI/c1-25(2,3)13-12-21-20(27)14-19(15-8-10-16(26)11-9-15)24-22-17-6-4-5-7-18(17)23-24;/h4-11,19H,12-14H2,1-3H3,(H-,21,26,27);1H.
What are the key properties of 2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide?
2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide has a molecular weight of 495.37 g/mol, XLogP of -1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide is sourced from PubChem (CID 139809654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).