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N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C26H31N3O3S — CID 3984327

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C26H31N3O3S/c1-20-9-7-13-24(21(20)2)27-26(31)28(14-15-32-3)19-25(30)29(18-23-12-8-16-33-23)17-22-10-5-4-6-11-22/h4-13,16H,14-15,17-19H2,1-3H3,(H,27,31)
InChIKeyPOYRTJJMFFJNCG-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.07
Rot. Bonds10

About N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3984327) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3984327
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC NameN-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C26H31N3O3S/c1-20-9-7-13-24(21(20)2)27-26(31)28(14-15-32-3)19-25(30)29(18-23-12-8-16-33-23)17-22-10-5-4-6-11-22/h4-13,16H,14-15,17-19H2,1-3H3,(H,27,31)
InChIKeyPOYRTJJMFFJNCG-UHFFFAOYSA-N
XLogP5.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 3984327) is N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is COCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is POYRTJJMFFJNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-20-9-7-13-24(21(20)2)27-26(31)28(14-15-32-3)19-25(30)29(18-23-12-8-16-33-23)17-22-10-5-4-6-11-22/h4-13,16H,14-15,17-19H2,1-3H3,(H,27,31).
What are the key properties of N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 465.62 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3984327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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