3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide

C22H27N3O3S — CID 18289045

IUPAC3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)CSCCCC(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C22H27N3O3S/c1-15-7-4-8-16(2)21(15)25-19(26)11-6-12-29-14-20(27)24-18-10-5-9-17(13-18)22(28)23-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyAYLNEGOWECNVSZ-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.75
Rot. Bonds9

About 3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide

3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide (PubChem CID 18289045) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide
PubChem CID18289045
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)CSCCCC(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C22H27N3O3S/c1-15-7-4-8-16(2)21(15)25-19(26)11-6-12-29-14-20(27)24-18-10-5-9-17(13-18)22(28)23-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyAYLNEGOWECNVSZ-UHFFFAOYSA-N
XLogP3.75
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[4-(methylamino)butanoylamino]benzamide
CID 61259505
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate
CID 9286927
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
3-(3-aminopropanoylamino)-N-methylbenzamide
CID 61258621
N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide
CID 31090338
N-methyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 54820848
N-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18903057
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215
3-[3-(2,4-dimethylphenyl)propanoylamino]-N-methylbenzamide
CID 24620392
3-[[2-[4-(butanoylamino)anilino]acetyl]amino]-N-methylbenzamide
CID 54837270
3-[[2-(3-methoxypropylamino)acetyl]amino]-N-methylbenzamide
CID 54829165

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide (CID 18289045) is 3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)CSCCCC(=O)Nc2c(C)cccc2C)c1.
What is the InChIKey of 3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide?
The InChIKey is AYLNEGOWECNVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-7-4-8-16(2)21(15)25-19(26)11-6-12-29-14-20(27)24-18-10-5-9-17(13-18)22(28)23-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H,23,28)(H,24,27)(H,25,26).
What are the key properties of 3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide?
3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide has a molecular weight of 413.54 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 18289045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).