3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

C22H24N6O2 — CID 53371557

IUPAC3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCCc1cccc(OC2CN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)C2)c1
InChIInChI=1S/C22H24N6O2/c1-3-15-6-4-9-18(10-15)30-19-12-28(13-19)22-25-14-24-21(27-22)26-17-8-5-7-16(11-17)20(29)23-2/h4-11,14,19H,3,12-13H2,1-2H3,(H,23,29)(H,24,25,26,27)
InChIKeyBULNVPMYUNFWNA-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.80
Rot. Bonds7

About 3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 53371557) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID53371557
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCCc1cccc(OC2CN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)C2)c1
InChIInChI=1S/C22H24N6O2/c1-3-15-6-4-9-18(10-15)30-19-12-28(13-19)22-25-14-24-21(27-22)26-17-8-5-7-16(11-17)20(29)23-2/h4-11,14,19H,3,12-13H2,1-2H3,(H,23,29)(H,24,25,26,27)
InChIKeyBULNVPMYUNFWNA-UHFFFAOYSA-N
XLogP2.80
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 53371557) is 3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CCc1cccc(OC2CN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)C2)c1.
What is the InChIKey of 3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is BULNVPMYUNFWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-3-15-6-4-9-18(10-15)30-19-12-28(13-19)22-25-14-24-21(27-22)26-17-8-5-7-16(11-17)20(29)23-2/h4-11,14,19H,3,12-13H2,1-2H3,(H,23,29)(H,24,25,26,27).
What are the key properties of 3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 404.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53371557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).