1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol

C21H37N3O3S — CID 45200019

IUPAC1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
SMILESCCN1CCN(CC(O)COc2ccc(CNCCCSC)cc2OC)CC1
InChIInChI=1S/C21H37N3O3S/c1-4-23-9-11-24(12-10-23)16-19(25)17-27-20-7-6-18(14-21(20)26-2)15-22-8-5-13-28-3/h6-7,14,19,22,25H,4-5,8-13,15-17H2,1-3H3
InChIKeyNODDZTGAYIRHPS-UHFFFAOYSA-N
MW411.61 g/mol
LogP1.92
Rot. Bonds13

About 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol

1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol (PubChem CID 45200019) has the molecular formula C21H37N3O3S and a molecular weight of 411.61 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
PubChem CID45200019
Molecular FormulaC21H37N3O3S
Molecular Weight411.61 g/mol
Exact Mass411.26
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
SMILESCCN1CCN(CC(O)COc2ccc(CNCCCSC)cc2OC)CC1
InChIInChI=1S/C21H37N3O3S/c1-4-23-9-11-24(12-10-23)16-19(25)17-27-20-7-6-18(14-21(20)26-2)15-22-8-5-13-28-3/h6-7,14,19,22,25H,4-5,8-13,15-17H2,1-3H3
InChIKeyNODDZTGAYIRHPS-UHFFFAOYSA-N
XLogP1.92
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol (CID 45200019) is 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol is CCN1CCN(CC(O)COc2ccc(CNCCCSC)cc2OC)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is NODDZTGAYIRHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3S/c1-4-23-9-11-24(12-10-23)16-19(25)17-27-20-7-6-18(14-21(20)26-2)15-22-8-5-13-28-3/h6-7,14,19,22,25H,4-5,8-13,15-17H2,1-3H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol?
1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 411.61 g/mol, XLogP of 1.92, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45200019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).