N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide

C23H41N3O5S — CID 155526570

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide
SMILESCC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCN
InChIInChI=1S/C23H41N3O5S/c1-19(2)26-16-21(27)17-31-22-8-4-3-6-20(22)7-5-15-32-18-23(28)25-10-12-30-14-13-29-11-9-24/h3-4,6,8,19,21,26-27H,5,7,9-18,24H2,1-2H3,(H,25,28)
InChIKeyKFWWDEAEUAATKO-UHFFFAOYSA-N
MW471.66 g/mol
LogP1.20
Rot. Bonds20

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide (PubChem CID 155526570) has the molecular formula C23H41N3O5S and a molecular weight of 471.66 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide
PubChem CID155526570
Molecular FormulaC23H41N3O5S
Molecular Weight471.66 g/mol
Exact Mass471.28
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide
SMILESCC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCN
InChIInChI=1S/C23H41N3O5S/c1-19(2)26-16-21(27)17-31-22-8-4-3-6-20(22)7-5-15-32-18-23(28)25-10-12-30-14-13-29-11-9-24/h3-4,6,8,19,21,26-27H,5,7,9-18,24H2,1-2H3,(H,25,28)
InChIKeyKFWWDEAEUAATKO-UHFFFAOYSA-N
XLogP1.20
TPSA115.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.66
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide (CID 155526570) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide is CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCN.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide?
The InChIKey is KFWWDEAEUAATKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O5S/c1-19(2)26-16-21(27)17-31-22-8-4-3-6-20(22)7-5-15-32-18-23(28)25-10-12-30-14-13-29-11-9-24/h3-4,6,8,19,21,26-27H,5,7,9-18,24H2,1-2H3,(H,25,28).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide has a molecular weight of 471.66 g/mol, XLogP of 1.20, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propylsulfanyl]acetamide is sourced from PubChem (CID 155526570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).