2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide

C21H22N4O3 — CID 86754360

IUPAC2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide
SMILESCOc1ccc([C@H]2C=NN=N2)cc1C(=O)N(C)CC(CC=O)c1ccccc1
InChIInChI=1S/C21H22N4O3/c1-25(14-17(10-11-26)15-6-4-3-5-7-15)21(27)18-12-16(8-9-20(18)28-2)19-13-22-24-23-19/h3-9,11-13,17,19H,10,14H2,1-2H3/t17?,19-/m1/s1
InChIKeyCDZNWWUKFMCETC-WHCXFUJUSA-N
MW378.43 g/mol
LogP3.63
Rot. Bonds8

About 2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide

2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide (PubChem CID 86754360) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide
PubChem CID86754360
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide
SMILESCOc1ccc([C@H]2C=NN=N2)cc1C(=O)N(C)CC(CC=O)c1ccccc1
InChIInChI=1S/C21H22N4O3/c1-25(14-17(10-11-26)15-6-4-3-5-7-15)21(27)18-12-16(8-9-20(18)28-2)19-13-22-24-23-19/h3-9,11-13,17,19H,10,14H2,1-2H3/t17?,19-/m1/s1
InChIKeyCDZNWWUKFMCETC-WHCXFUJUSA-N
XLogP3.63
TPSA83.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide 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-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide
CID 21311278
N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide
CID 21223650
N-(2-hydroxypropyl)-2-methoxy-N,5-dimethylbenzamide
CID 62334596
2,5-dimethoxy-N-methyl-N-(1-phenylethyl)benzamide
CID 43022056
5-fluoro-2-methoxy-N-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 166382855
2-(1-acetylpiperidin-4-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]-5-methoxy-N-methylbenzamide
CID 42556868
5-amino-N-ethyl-2-methoxy-N-methylbenzamide
CID 61094369
N-[2-(4-chlorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 22452671
sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate
CID 140821135
2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid
CID 119228595
2,5-dimethoxy-N-methyl-N-phenylbenzamide
CID 16849123
4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid
CID 121407546

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide?
The IUPAC name of 2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide (CID 86754360) is 2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide?
The canonical SMILES for 2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide is COc1ccc([C@H]2C=NN=N2)cc1C(=O)N(C)CC(CC=O)c1ccccc1.
What is the InChIKey of 2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide?
The InChIKey is CDZNWWUKFMCETC-WHCXFUJUSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-25(14-17(10-11-26)15-6-4-3-5-7-15)21(27)18-12-16(8-9-20(18)28-2)19-13-22-24-23-19/h3-9,11-13,17,19H,10,14H2,1-2H3/t17?,19-/m1/s1.
What are the key properties of 2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide?
2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide has a molecular weight of 378.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-methyl-N-(4-oxo-2-phenylbutyl)-5-[(4S)-4H-triazol-4-yl]benzamide is sourced from PubChem (CID 86754360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).