2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride

C22H21ClN4O3 — CID 44658240

IUPAC2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride
SMILESO=C(Nc1ccccc1)c1ccccc1OCC(O)C[n+]1[nH]nc2ccccc21.[Cl-]
InChIInChI=1S/C22H20N4O3.ClH/c27-17(14-26-20-12-6-5-11-19(20)24-25-26)15-29-21-13-7-4-10-18(21)22(28)23-16-8-2-1-3-9-16;/h1-13,17,27H,14-15H2,(H,23,28);1H
InChIKeyVXOFYXMWJWTXHE-UHFFFAOYSA-N
MW424.89 g/mol
LogP-0.45
Rot. Bonds7

About 2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride

2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride (PubChem CID 44658240) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride.

Molecular Properties

Compound Name2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride
PubChem CID44658240
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride
SMILESO=C(Nc1ccccc1)c1ccccc1OCC(O)C[n+]1[nH]nc2ccccc21.[Cl-]
InChIInChI=1S/C22H20N4O3.ClH/c27-17(14-26-20-12-6-5-11-19(20)24-25-26)15-29-21-13-7-4-10-18(21)22(28)23-16-8-2-1-3-9-16;/h1-13,17,27H,14-15H2,(H,23,28);1H
InChIKeyVXOFYXMWJWTXHE-UHFFFAOYSA-N
XLogP-0.45
TPSA91.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide
CID 6984025
2-[3-(dipropylamino)-2-hydroxypropoxy]-N-phenylbenzamide chloride
CID 53351492
[2-hydroxy-3-[2-(phenylcarbamoyl)phenoxy]propyl]-dipropylazanium
CID 5034063
2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide
CID 1368109
N-[4-[(2S)-2-hydroxybutoxy]phenyl]-2-methoxybenzamide
CID 119051375
2-phenoxy-N-phenylbenzamide
CID 3402306
2-(1,3-benzoxazol-2-ylmethoxy)-N-phenylbenzamide
CID 38902837
2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide
CID 72704374
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
N-(4-anilinophenyl)-2-(2-methylprop-2-enoxy)benzamide
CID 17130408
N-(3-fluorophenyl)-2-(2-methylpropoxy)benzamide
CID 54788403
2-[2-oxo-2-(2-phenylethylamino)ethoxy]-N-phenylbenzamide
CID 2535242

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride?
The IUPAC name of 2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride (CID 44658240) is 2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride.
What is the SMILES notation for 2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride?
The canonical SMILES for 2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride is O=C(Nc1ccccc1)c1ccccc1OCC(O)C[n+]1[nH]nc2ccccc21.[Cl-].
What is the InChIKey of 2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride?
The InChIKey is VXOFYXMWJWTXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3.ClH/c27-17(14-26-20-12-6-5-11-19(20)24-25-26)15-29-21-13-7-4-10-18(21)22(28)23-16-8-2-1-3-9-16;/h1-13,17,27H,14-15H2,(H,23,28);1H.
What are the key properties of 2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride?
2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride has a molecular weight of 424.89 g/mol, XLogP of -0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride is sourced from PubChem (CID 44658240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).