N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide

C24H22N2O — CID 112814826

IUPACN-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide
SMILESCc1ccc(CNC(=O)CNc2cccc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C24H22N2O/c1-19-10-12-22(13-11-19)17-26-24(27)18-25-23-9-5-8-21(16-23)15-14-20-6-3-2-4-7-20/h2-13,16,25H,17-18H2,1H3,(H,26,27)
InChIKeyBMCNMLZKGAABOJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.12
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide

N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide (PubChem CID 112814826) has the molecular formula C24H22N2O and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide
PubChem CID112814826
Molecular FormulaC24H22N2O
Molecular Weight354.45 g/mol
Exact Mass354.17
IUPAC NameN-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide
SMILESCc1ccc(CNC(=O)CNc2cccc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C24H22N2O/c1-19-10-12-22(13-11-19)17-26-24(27)18-25-23-9-5-8-21(16-23)15-14-20-6-3-2-4-7-20/h2-13,16,25H,17-18H2,1H3,(H,26,27)
InChIKeyBMCNMLZKGAABOJ-UHFFFAOYSA-N
XLogP4.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[3-(2-phenylethynyl)anilino]acetamide
CID 112814812
N-[(4-fluorophenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide
CID 112814822
2-(3-cyanoanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 26438618
N-[(4-chlorophenyl)methyl]-2-(3-methylanilino)acetamide
CID 51178267
N-[(4-chlorophenyl)methyl]-2-(3-cyanoanilino)acetamide
CID 26438582
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
2-(4-bromo-3-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 26437601
N-benzyl-2-(3-propan-2-ylanilino)acetamide
CID 28829787
2-(3-methylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 108999782
3-anilino-N-[(4-methylphenyl)methyl]propanamide
CID 109019803
2-anilino-N-[(4-bromophenyl)methyl]acetamide
CID 60862420
N-(3-chloro-4-methoxyphenyl)-2-[3-(2-phenylethynyl)anilino]acetamide
CID 112812610

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide (CID 112814826) is N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide is Cc1ccc(CNC(=O)CNc2cccc(C#Cc3ccccc3)c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide?
The InChIKey is BMCNMLZKGAABOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O/c1-19-10-12-22(13-11-19)17-26-24(27)18-25-23-9-5-8-21(16-23)15-14-20-6-3-2-4-7-20/h2-13,16,25H,17-18H2,1H3,(H,26,27).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide?
N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide has a molecular weight of 354.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide is sourced from PubChem (CID 112814826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).