[4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride

C22H28ClNO4S — CID 13372389

IUPAC[4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride
SMILESCOc1ccc(CCC(C)NCC(=O)c2ccc(OC(C)=O)c(SC)c2)cc1.Cl
InChIInChI=1S/C22H27NO4S.ClH/c1-15(5-6-17-7-10-19(26-3)11-8-17)23-14-20(25)18-9-12-21(27-16(2)24)22(13-18)28-4;/h7-13,15,23H,5-6,14H2,1-4H3;1H
InChIKeyAIPPDXGAQMCOMB-UHFFFAOYSA-N
MW437.99 g/mol
LogP4.56
Rot. Bonds10

About [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride

[4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride (PubChem CID 13372389) has the molecular formula C22H28ClNO4S and a molecular weight of 437.99 g/mol. Its IUPAC name is [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride
PubChem CID13372389
Molecular FormulaC22H28ClNO4S
Molecular Weight437.99 g/mol
Exact Mass437.14
IUPAC Name[4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride
SMILESCOc1ccc(CCC(C)NCC(=O)c2ccc(OC(C)=O)c(SC)c2)cc1.Cl
InChIInChI=1S/C22H27NO4S.ClH/c1-15(5-6-17-7-10-19(26-3)11-8-17)23-14-20(25)18-9-12-21(27-16(2)24)22(13-18)28-4;/h7-13,15,23H,5-6,14H2,1-4H3;1H
InChIKeyAIPPDXGAQMCOMB-UHFFFAOYSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride?
The IUPAC name of [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride (CID 13372389) is [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride is COc1ccc(CCC(C)NCC(=O)c2ccc(OC(C)=O)c(SC)c2)cc1.Cl.
What is the InChIKey of [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride?
The InChIKey is AIPPDXGAQMCOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S.ClH/c1-15(5-6-17-7-10-19(26-3)11-8-17)23-14-20(25)18-9-12-21(27-16(2)24)22(13-18)28-4;/h7-13,15,23H,5-6,14H2,1-4H3;1H.
What are the key properties of [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride?
[4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride has a molecular weight of 437.99 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] acetate;hydrochloride is sourced from PubChem (CID 13372389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).