4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol

C26H33N7O3 — CID 10983822

IUPAC4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCN(CCCc1ccc2c(c1)OCO2)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIInChI=1S/C26H33N7O3/c1-32(14-2-3-20-6-9-22-23(17-20)36-18-35-22)25-29-24(28-11-10-19-4-7-21(34)8-5-19)30-26(31-25)33-15-12-27-13-16-33/h4-9,17,27,34H,2-3,10-16,18H2,1H3,(H,28,29,30,31)
InChIKeyWVFVUQBIUYCCIB-UHFFFAOYSA-N
MW491.60 g/mol
LogP2.44
Rot. Bonds10

About 4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol

4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 10983822) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol
PubChem CID10983822
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCN(CCCc1ccc2c(c1)OCO2)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIInChI=1S/C26H33N7O3/c1-32(14-2-3-20-6-9-22-23(17-20)36-18-35-22)25-29-24(28-11-10-19-4-7-21(34)8-5-19)30-26(31-25)33-15-12-27-13-16-33/h4-9,17,27,34H,2-3,10-16,18H2,1H3,(H,28,29,30,31)
InChIKeyWVFVUQBIUYCCIB-UHFFFAOYSA-N
XLogP2.44
TPSA107.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 10983822) is 4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol is CN(CCCc1ccc2c(c1)OCO2)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1.
What is the InChIKey of 4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The InChIKey is WVFVUQBIUYCCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-32(14-2-3-20-6-9-22-23(17-20)36-18-35-22)25-29-24(28-11-10-19-4-7-21(34)8-5-19)30-26(31-25)33-15-12-27-13-16-33/h4-9,17,27,34H,2-3,10-16,18H2,1H3,(H,28,29,30,31).
What are the key properties of 4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol?
4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 491.60 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-(1,3-benzodioxol-5-yl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 10983822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).