benzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate

C30H32N6O4 — CID 59600407

IUPACbenzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate
SMILESCc1nc(Nc2ccc(Oc3cccc(C(=O)OCc4ccccc4)c3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C30H32N6O4/c1-22-31-29(34-30(32-22)36-16-14-35(15-17-36)18-19-37)33-25-10-12-26(13-11-25)40-27-9-5-8-24(20-27)28(38)39-21-23-6-3-2-4-7-23/h2-13,20,37H,14-19,21H2,1H3,(H,31,32,33,34)
InChIKeyFVLHGIFWTXGBTM-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.19
Rot. Bonds10

About benzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate

benzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate (PubChem CID 59600407) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is benzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate.

Molecular Properties

Compound Namebenzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate
PubChem CID59600407
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Namebenzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate
SMILESCc1nc(Nc2ccc(Oc3cccc(C(=O)OCc4ccccc4)c3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C30H32N6O4/c1-22-31-29(34-30(32-22)36-16-14-35(15-17-36)18-19-37)33-25-10-12-26(13-11-25)40-27-9-5-8-24(20-27)28(38)39-21-23-6-3-2-4-7-23/h2-13,20,37H,14-19,21H2,1H3,(H,31,32,33,34)
InChIKeyFVLHGIFWTXGBTM-UHFFFAOYSA-N
XLogP4.19
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate?
The IUPAC name of benzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate (CID 59600407) is benzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate.
What is the SMILES notation for benzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate?
The canonical SMILES for benzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate is Cc1nc(Nc2ccc(Oc3cccc(C(=O)OCc4ccccc4)c3)cc2)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of benzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate?
The InChIKey is FVLHGIFWTXGBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-22-31-29(34-30(32-22)36-16-14-35(15-17-36)18-19-37)33-25-10-12-26(13-11-25)40-27-9-5-8-24(20-27)28(38)39-21-23-6-3-2-4-7-23/h2-13,20,37H,14-19,21H2,1H3,(H,31,32,33,34).
What are the key properties of benzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate?
benzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate has a molecular weight of 540.62 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate is sourced from PubChem (CID 59600407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).