3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride

C21H28ClN5O2 — CID 139809622

IUPAC3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCNC(=O)CC(c1ccc(O)cc1)n1nc2ccccc2n1.[Cl-]
InChIInChI=1S/C21H27N5O2.ClH/c1-26(2,3)14-6-13-22-21(28)15-20(16-9-11-17(27)12-10-16)25-23-18-7-4-5-8-19(18)24-25;/h4-5,7-12,20H,6,13-15H2,1-3H3,(H-,22,27,28);1H
InChIKeyGBTYEGFHDWUPKT-UHFFFAOYSA-N
MW417.94 g/mol
LogP-0.67
Rot. Bonds8

About 3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride

3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride (PubChem CID 139809622) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride.

Molecular Properties

Compound Name3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride
PubChem CID139809622
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCNC(=O)CC(c1ccc(O)cc1)n1nc2ccccc2n1.[Cl-]
InChIInChI=1S/C21H27N5O2.ClH/c1-26(2,3)14-6-13-22-21(28)15-20(16-9-11-17(27)12-10-16)25-23-18-7-4-5-8-19(18)24-25;/h4-5,7-12,20H,6,13-15H2,1-3H3,(H-,22,27,28);1H
InChIKeyGBTYEGFHDWUPKT-UHFFFAOYSA-N
XLogP-0.67
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide
CID 139809654
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
3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-pyrrol-1-ylpropanamide
CID 110204989
2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium
CID 20588914
3-[(2-hydroxybenzoyl)amino]propyl-trimethylazanium iodide
CID 17387279
N-[3-(4-hydroxyphenyl)propyl]-4-methyl-3-phenylpentanamide
CID 86972858
(3R)-3-(4-chlorophenyl)-N-(2-imidazol-1-ylethyl)-3-pyrrol-1-ylpropanamide
CID 124873986
trimethyl-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propyl]azanium
CID 10274425
(3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 125431375
hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride
CID 139878253
N-[3-(1H-benzimidazol-2-yl)propyl]-3-phenylbutanamide
CID 134032843

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride?
The IUPAC name of 3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride (CID 139809622) is 3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride.
What is the SMILES notation for 3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride?
The canonical SMILES for 3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride is C[N+](C)(C)CCCNC(=O)CC(c1ccc(O)cc1)n1nc2ccccc2n1.[Cl-].
What is the InChIKey of 3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride?
The InChIKey is GBTYEGFHDWUPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.ClH/c1-26(2,3)14-6-13-22-21(28)15-20(16-9-11-17(27)12-10-16)25-23-18-7-4-5-8-19(18)24-25;/h4-5,7-12,20H,6,13-15H2,1-3H3,(H-,22,27,28);1H.
What are the key properties of 3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride?
3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride has a molecular weight of 417.94 g/mol, XLogP of -0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride is sourced from PubChem (CID 139809622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).