2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide

C17H21Cl2N3O3S — CID 71866129

IUPAC2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide
SMILESCCCN(CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)NC1CCSC1=O
InChIInChI=1S/C17H21Cl2N3O3S/c1-2-6-22(10-16(24)21-14-5-7-26-17(14)25)9-15(23)20-13-4-3-11(18)8-12(13)19/h3-4,8,14H,2,5-7,9-10H2,1H3,(H,20,23)(H,21,24)
InChIKeyISPATLVIHCAAHS-UHFFFAOYSA-N
MW418.35 g/mol
LogP2.79
Rot. Bonds8

About 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide

2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide (PubChem CID 71866129) has the molecular formula C17H21Cl2N3O3S and a molecular weight of 418.35 g/mol. Its IUPAC name is 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide
PubChem CID71866129
Molecular FormulaC17H21Cl2N3O3S
Molecular Weight418.35 g/mol
Exact Mass417.07
IUPAC Name2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide
SMILESCCCN(CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)NC1CCSC1=O
InChIInChI=1S/C17H21Cl2N3O3S/c1-2-6-22(10-16(24)21-14-5-7-26-17(14)25)9-15(23)20-13-4-3-11(18)8-12(13)19/h3-4,8,14H,2,5-7,9-10H2,1H3,(H,20,23)(H,21,24)
InChIKeyISPATLVIHCAAHS-UHFFFAOYSA-N
XLogP2.79
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]-propylamino]-N-(2,4-dichlorophenyl)acetamide
CID 60502016
N-(2,4-dichlorophenyl)-2-[[2-oxo-2-(1-phenylethylamino)ethyl]-propylamino]acetamide
CID 55354113
N-(2,4-dichlorophenyl)-2-[piperidin-4-ylmethyl(propyl)amino]acetamide
CID 119929563
N-(2,4-dichlorophenyl)-2-[piperidin-4-ylmethyl(propyl)amino]acetamide;hydrochloride
CID 119929562
2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(3,4-difluorophenyl)acetamide
CID 4968627
2-[[2-(2-bromoanilino)-2-oxoethyl]-propylamino]-N-(2,4-dichlorophenyl)acetamide
CID 27246768
2-(dibutylamino)-N-(2,4-dichlorophenyl)acetamide
CID 18870877
2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 2658488
4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]butanoic acid
CID 119134576
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propylamino]-N-(2,4-dichlorophenyl)acetamide
CID 27246805
2-[butyl(ethyl)amino]-N-(2,4-dichlorophenyl)acetamide
CID 78821204
N-(2,4-dichlorophenyl)-2-[[2-(N-methylanilino)-2-oxoethyl]-propylamino]acetamide
CID 26599527

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide (CID 71866129) is 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide is CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)NC1CCSC1=O.
What is the InChIKey of 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide?
The InChIKey is ISPATLVIHCAAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O3S/c1-2-6-22(10-16(24)21-14-5-7-26-17(14)25)9-15(23)20-13-4-3-11(18)8-12(13)19/h3-4,8,14H,2,5-7,9-10H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide?
2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide has a molecular weight of 418.35 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2-oxothiolan-3-yl)acetamide is sourced from PubChem (CID 71866129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).