N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C26H27ClN2O3S — CID 42776543

IUPACN-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2O3S/c1-3-14-28(26(31)19-32-23-11-9-22(27)10-12-23)18-25(30)29(16-21-7-5-4-6-8-21)17-24-20(2)13-15-33-24/h3-13,15H,1,14,16-19H2,2H3
InChIKeyATUZNYIPWNQXNI-UHFFFAOYSA-N
MW483.03 g/mol
LogP5.33
Rot. Bonds11

About N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 42776543) has the molecular formula C26H27ClN2O3S and a molecular weight of 483.03 g/mol. Its IUPAC name is N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID42776543
Molecular FormulaC26H27ClN2O3S
Molecular Weight483.03 g/mol
Exact Mass482.14
IUPAC NameN-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2O3S/c1-3-14-28(26(31)19-32-23-11-9-22(27)10-12-23)18-25(30)29(16-21-7-5-4-6-8-21)17-24-20(2)13-15-33-24/h3-13,15H,1,14,16-19H2,2H3
InChIKeyATUZNYIPWNQXNI-UHFFFAOYSA-N
XLogP5.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.03
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3284962
N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 5175760
2-[butan-2-yl-(2-phenoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4188014
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dichloro-N-(2-methoxyethyl)benzamide
CID 42776528
N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4239351
2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3622610
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3438236
[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate
CID 4527269
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide
CID 42772924
N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4670444
2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3622324
2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5107563

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 42776543) is N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is ATUZNYIPWNQXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3S/c1-3-14-28(26(31)19-32-23-11-9-22(27)10-12-23)18-25(30)29(16-21-7-5-4-6-8-21)17-24-20(2)13-15-33-24/h3-13,15H,1,14,16-19H2,2H3.
What are the key properties of N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 483.03 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 42776543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).