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

C30H33N7O3 — CID 59600462

IUPACN-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide
SMILESCc1nc(Nc2ccc(Oc3cccc(C(=O)NCc4ccccc4)c3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C30H33N7O3/c1-22-32-29(35-30(33-22)37-16-14-36(15-17-37)18-19-38)34-25-10-12-26(13-11-25)40-27-9-5-8-24(20-27)28(39)31-21-23-6-3-2-4-7-23/h2-13,20,38H,14-19,21H2,1H3,(H,31,39)(H,32,33,34,35)
InChIKeyRVZWXKQXJKPKPI-UHFFFAOYSA-N
MW539.64 g/mol
LogP3.76
Rot. Bonds10

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

N-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide (PubChem CID 59600462) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide.

Molecular Properties

Compound NameN-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide
PubChem CID59600462
Molecular FormulaC30H33N7O3
Molecular Weight539.64 g/mol
Exact Mass539.26
IUPAC NameN-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide
SMILESCc1nc(Nc2ccc(Oc3cccc(C(=O)NCc4ccccc4)c3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C30H33N7O3/c1-22-32-29(35-30(33-22)37-16-14-36(15-17-37)18-19-38)34-25-10-12-26(13-11-25)40-27-9-5-8-24(20-27)28(39)31-21-23-6-3-2-4-7-23/h2-13,20,38H,14-19,21H2,1H3,(H,31,39)(H,32,33,34,35)
InChIKeyRVZWXKQXJKPKPI-UHFFFAOYSA-N
XLogP3.76
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide?
The IUPAC name of N-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide (CID 59600462) is N-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide.
What is the SMILES notation for N-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide?
The canonical SMILES for N-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide is Cc1nc(Nc2ccc(Oc3cccc(C(=O)NCc4ccccc4)c3)cc2)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of N-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide?
The InChIKey is RVZWXKQXJKPKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-22-32-29(35-30(33-22)37-16-14-36(15-17-37)18-19-38)34-25-10-12-26(13-11-25)40-27-9-5-8-24(20-27)28(39)31-21-23-6-3-2-4-7-23/h2-13,20,38H,14-19,21H2,1H3,(H,31,39)(H,32,33,34,35).
What are the key properties of N-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide?
N-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide has a molecular weight of 539.64 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide is sourced from PubChem (CID 59600462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).