4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol

C23H49N4O5P — CID 166868173

IUPAC4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol
SMILESCCCP(=O)(CCC(O)(CO)N1CCNCC1)CCC(COC)(OC)N1CCN(CC)CC1
InChIInChI=1S/C23H49N4O5P/c1-5-17-33(30,18-7-22(29,20-28)26-11-9-24-10-12-26)19-8-23(32-4,21-31-3)27-15-13-25(6-2)14-16-27/h24,28-29H,5-21H2,1-4H3
InChIKeyPBAHHAWGNUQZHH-UHFFFAOYSA-N
MW492.64 g/mol
LogP0.75
Rot. Bonds15

About 4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol

4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol (PubChem CID 166868173) has the molecular formula C23H49N4O5P and a molecular weight of 492.64 g/mol. Its IUPAC name is 4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol.

Molecular Properties

Compound Name4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol
PubChem CID166868173
Molecular FormulaC23H49N4O5P
Molecular Weight492.64 g/mol
Exact Mass492.34
IUPAC Name4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol
SMILESCCCP(=O)(CCC(O)(CO)N1CCNCC1)CCC(COC)(OC)N1CCN(CC)CC1
InChIInChI=1S/C23H49N4O5P/c1-5-17-33(30,18-7-22(29,20-28)26-11-9-24-10-12-26)19-8-23(32-4,21-31-3)27-15-13-25(6-2)14-16-27/h24,28-29H,5-21H2,1-4H3
InChIKeyPBAHHAWGNUQZHH-UHFFFAOYSA-N
XLogP0.75
TPSA97.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol?
The IUPAC name of 4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol (CID 166868173) is 4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol.
What is the SMILES notation for 4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol?
The canonical SMILES for 4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol is CCCP(=O)(CCC(O)(CO)N1CCNCC1)CCC(COC)(OC)N1CCN(CC)CC1.
What is the InChIKey of 4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol?
The InChIKey is PBAHHAWGNUQZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49N4O5P/c1-5-17-33(30,18-7-22(29,20-28)26-11-9-24-10-12-26)19-8-23(32-4,21-31-3)27-15-13-25(6-2)14-16-27/h24,28-29H,5-21H2,1-4H3.
What are the key properties of 4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol?
4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol has a molecular weight of 492.64 g/mol, XLogP of 0.75, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-ethylpiperazin-1-yl)-3,4-dimethoxybutyl]-propylphosphoryl]-2-piperazin-1-ylbutane-1,2-diol is sourced from PubChem (CID 166868173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).