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

C25H31N7O3 — CID 58309926

IUPACN-ethyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide
SMILESCCNC(=O)c1cccc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)c1
InChIInChI=1S/C25H31N7O3/c1-3-26-23(34)19-5-4-6-22(17-19)35-21-9-7-20(8-10-21)29-24-27-18(2)28-25(30-24)32-13-11-31(12-14-32)15-16-33/h4-10,17,33H,3,11-16H2,1-2H3,(H,26,34)(H,27,28,29,30)
InChIKeyVCIWQHNOKPSWSH-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.58
Rot. Bonds9

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

N-ethyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide (PubChem CID 58309926) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-ethyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide
PubChem CID58309926
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC NameN-ethyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide
SMILESCCNC(=O)c1cccc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)c1
InChIInChI=1S/C25H31N7O3/c1-3-26-23(34)19-5-4-6-22(17-19)35-21-9-7-20(8-10-21)29-24-27-18(2)28-25(30-24)32-13-11-31(12-14-32)15-16-33/h4-10,17,33H,3,11-16H2,1-2H3,(H,26,34)(H,27,28,29,30)
InChIKeyVCIWQHNOKPSWSH-UHFFFAOYSA-N
XLogP2.58
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-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-ethyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide (CID 58309926) is N-ethyl-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-ethyl-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-ethyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide is CCNC(=O)c1cccc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)c1.
What is the InChIKey of N-ethyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide?
The InChIKey is VCIWQHNOKPSWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-3-26-23(34)19-5-4-6-22(17-19)35-21-9-7-20(8-10-21)29-24-27-18(2)28-25(30-24)32-13-11-31(12-14-32)15-16-33/h4-10,17,33H,3,11-16H2,1-2H3,(H,26,34)(H,27,28,29,30).
What are the key properties of N-ethyl-3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzamide?
N-ethyl-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 477.57 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-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 58309926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).