N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide

C26H29N3O2S — CID 3466924

IUPACN-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C26H29N3O2S/c1-4-14-28(26(31)27-23-13-12-20(2)21(3)16-23)19-25(30)29(18-24-11-8-15-32-24)17-22-9-6-5-7-10-22/h4-13,15-16H,1,14,17-19H2,2-3H3,(H,27,31)
InChIKeyRGCOMALRTIQGHU-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.61
Rot. Bonds9

About N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3466924) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3466924
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC NameN-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C26H29N3O2S/c1-4-14-28(26(31)27-23-13-12-20(2)21(3)16-23)19-25(30)29(18-24-11-8-15-32-24)17-22-9-6-5-7-10-22/h4-13,15-16H,1,14,17-19H2,2-3H3,(H,27,31)
InChIKeyRGCOMALRTIQGHU-UHFFFAOYSA-N
XLogP5.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[phenylcarbamoyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3995842
N-benzyl-2-[(2-fluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4664024
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4138677
2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 5183118
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4256505
N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4684829
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-prop-2-enylbenzamide
CID 4320403
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide
CID 3957992
N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3893513
N-benzyl-2-[cyclopropylmethyl-[(3-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3382393
N-benzyl-2-[furan-2-ylmethyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3572945
2-[(4-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3931657

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 3466924) is N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is RGCOMALRTIQGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-4-14-28(26(31)27-23-13-12-20(2)21(3)16-23)19-25(30)29(18-24-11-8-15-32-24)17-22-9-6-5-7-10-22/h4-13,15-16H,1,14,17-19H2,2-3H3,(H,27,31).
What are the key properties of N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 447.60 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3466924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).