N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide

C21H27N3O2S — CID 8710067

IUPACN-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide
SMILESC=CCN(Cc1cccs1)C(=O)CN(C)CC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C21H27N3O2S/c1-5-11-24(13-18-9-7-12-27-18)21(26)15-23(4)14-20(25)22-19-10-6-8-16(2)17(19)3/h5-10,12H,1,11,13-15H2,2-4H3,(H,22,25)
InChIKeyRDFUHYVLGHQYIX-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.45
Rot. Bonds9

About N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide

N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide (PubChem CID 8710067) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide
PubChem CID8710067
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide
SMILESC=CCN(Cc1cccs1)C(=O)CN(C)CC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C21H27N3O2S/c1-5-11-24(13-18-9-7-12-27-18)21(26)15-23(4)14-20(25)22-19-10-6-8-16(2)17(19)3/h5-10,12H,1,11,13-15H2,2-4H3,(H,22,25)
InChIKeyRDFUHYVLGHQYIX-UHFFFAOYSA-N
XLogP3.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[acetyl(prop-2-enyl)amino]-N-(2,3-dimethylphenyl)acetamide
CID 84566729
N-(2,3-dimethylphenyl)-2-[ethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8717968
N-(2,3-dimethylphenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8677595
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4138677
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 5023736
2-[[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 8553110
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 8553314
N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]amino]acetamide
CID 8554161
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3984327
N-benzyl-2-[(2-fluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4664024
N-(2,3-dimethylphenyl)-2-[[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]acetamide
CID 9287622
N-(2,3-dimethylphenyl)-2-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]acetamide
CID 17418739

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide (CID 8710067) is N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide is C=CCN(Cc1cccs1)C(=O)CN(C)CC(=O)Nc1cccc(C)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide?
The InChIKey is RDFUHYVLGHQYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-5-11-24(13-18-9-7-12-27-18)21(26)15-23(4)14-20(25)22-19-10-6-8-16(2)17(19)3/h5-10,12H,1,11,13-15H2,2-4H3,(H,22,25).
What are the key properties of N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide?
N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide has a molecular weight of 385.53 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide is sourced from PubChem (CID 8710067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).