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N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide

C24H31N3O4S — CID 55902568

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide
SMILESCCC(NC(=O)CSCC(=O)Nc1ccc(C)cc1)c1ccccc1OCC(=O)N(C)C
InChIInChI=1S/C24H31N3O4S/c1-5-20(19-8-6-7-9-21(19)31-14-24(30)27(3)4)26-23(29)16-32-15-22(28)25-18-12-10-17(2)11-13-18/h6-13,20H,5,14-16H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyBLCSUIQPKHHYGN-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.40
Rot. Bonds11

About N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide

N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide (PubChem CID 55902568) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide
PubChem CID55902568
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide
SMILESCCC(NC(=O)CSCC(=O)Nc1ccc(C)cc1)c1ccccc1OCC(=O)N(C)C
InChIInChI=1S/C24H31N3O4S/c1-5-20(19-8-6-7-9-21(19)31-14-24(30)27(3)4)26-23(29)16-32-15-22(28)25-18-12-10-17(2)11-13-18/h6-13,20H,5,14-16H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyBLCSUIQPKHHYGN-UHFFFAOYSA-N
XLogP3.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide?
The IUPAC name of N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide (CID 55902568) is N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide?
The canonical SMILES for N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide is CCC(NC(=O)CSCC(=O)Nc1ccc(C)cc1)c1ccccc1OCC(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide?
The InChIKey is BLCSUIQPKHHYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-5-20(19-8-6-7-9-21(19)31-14-24(30)27(3)4)26-23(29)16-32-15-22(28)25-18-12-10-17(2)11-13-18/h6-13,20H,5,14-16H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide?
N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide has a molecular weight of 457.60 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-[1-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]propyl]phenoxy]acetamide is sourced from PubChem (CID 55902568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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