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

C26H31N3O2S — CID 5023736

IUPACN-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C26H31N3O2S/c1-4-15-28(26(31)27-24-14-8-10-20(2)21(24)3)19-25(30)29(18-23-13-9-16-32-23)17-22-11-6-5-7-12-22/h5-14,16H,4,15,17-19H2,1-3H3,(H,27,31)
InChIKeyOYCZQOCXXGODGC-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.84
Rot. Bonds9

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

N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5023736) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID5023736
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C26H31N3O2S/c1-4-15-28(26(31)27-24-14-8-10-20(2)21(24)3)19-25(30)29(18-23-13-9-16-32-23)17-22-11-6-5-7-12-22/h5-14,16H,4,15,17-19H2,1-3H3,(H,27,31)
InChIKeyOYCZQOCXXGODGC-UHFFFAOYSA-N
XLogP5.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3984327
N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4640530
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3683889
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 4017696
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5038593
N-benzyl-2-[cyclopropylmethyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1059977
2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 4029663
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-propylbenzamide
CID 3986046
N-benzyl-2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4612103
N-benzyl-2-[3-ethoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3943687
N-benzyl-2-[(2-fluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4664024
N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4037489

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 5023736) is N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide is CCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is OYCZQOCXXGODGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-4-15-28(26(31)27-24-14-8-10-20(2)21(24)3)19-25(30)29(18-23-13-9-16-32-23)17-22-11-6-5-7-12-22/h5-14,16H,4,15,17-19H2,1-3H3,(H,27,31).
What are the key properties of N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 449.62 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5023736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).