N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide

C21H23N5O — CID 46981546

IUPACN-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
SMILESCc1nc(C)n(CC(=O)Nc2ccc3c(c2)CN(Cc2ccccc2)C3)n1
InChIInChI=1S/C21H23N5O/c1-15-22-16(2)26(24-15)14-21(27)23-20-9-8-18-12-25(13-19(18)10-20)11-17-6-4-3-5-7-17/h3-10H,11-14H2,1-2H3,(H,23,27)
InChIKeyDSCCRSCILSSTEL-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.05
Rot. Bonds5

About N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide

N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide (PubChem CID 46981546) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
PubChem CID46981546
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC NameN-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
SMILESCc1nc(C)n(CC(=O)Nc2ccc3c(c2)CN(Cc2ccccc2)C3)n1
InChIInChI=1S/C21H23N5O/c1-15-22-16(2)26(24-15)14-21(27)23-20-9-8-18-12-25(13-19(18)10-20)11-17-6-4-3-5-7-17/h3-10H,11-14H2,1-2H3,(H,23,27)
InChIKeyDSCCRSCILSSTEL-UHFFFAOYSA-N
XLogP3.05
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-benzyl-1,3-dihydroisoindol-5-yl)acetamide
CID 15167888
N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
CID 46980658
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-chloro-4-methylphenyl)urea
CID 46389874
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(2,5-dimethylphenyl)urea
CID 46389876
N-(2-benzyl-1,3-dihydroisoindol-5-yl)formamide
CID 168652594
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea
CID 46389889
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 50900556
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide
CID 50995426
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
1,1-dimethyl-3-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]urea
CID 110443867
2-(7-benzyl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methylphenyl)acetamide
CID 53109812

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide (CID 46981546) is N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide is Cc1nc(C)n(CC(=O)Nc2ccc3c(c2)CN(Cc2ccccc2)C3)n1.
What is the InChIKey of N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide?
The InChIKey is DSCCRSCILSSTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-15-22-16(2)26(24-15)14-21(27)23-20-9-8-18-12-25(13-19(18)10-20)11-17-6-4-3-5-7-17/h3-10H,11-14H2,1-2H3,(H,23,27).
What are the key properties of N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide?
N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide has a molecular weight of 361.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-1,3-dihydroisoindol-5-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 46981546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).