N-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide

C23H29N7O4 — CID 71812965

IUPACN-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
SMILESCOc1cc(Nc2ncnc(Nc3ccccc3C(=O)NCCN(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C23H29N7O4/c1-30(2)11-10-24-21(31)16-8-6-7-9-17(16)28-23-26-14-25-22(29-23)27-15-12-18(32-3)20(34-5)19(13-15)33-4/h6-9,12-14H,10-11H2,1-5H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyNYSLOYKVKYKBBI-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.68
Rot. Bonds11

About N-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide

N-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 71812965) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID71812965
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
SMILESCOc1cc(Nc2ncnc(Nc3ccccc3C(=O)NCCN(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C23H29N7O4/c1-30(2)11-10-24-21(31)16-8-6-7-9-17(16)28-23-26-14-25-22(29-23)27-15-12-18(32-3)20(34-5)19(13-15)33-4/h6-9,12-14H,10-11H2,1-5H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyNYSLOYKVKYKBBI-UHFFFAOYSA-N
XLogP2.68
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide (CID 71812965) is N-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide is COc1cc(Nc2ncnc(Nc3ccccc3C(=O)NCCN(C)C)n2)cc(OC)c1OC.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is NYSLOYKVKYKBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-30(2)11-10-24-21(31)16-8-6-7-9-17(16)28-23-26-14-25-22(29-23)27-15-12-18(32-3)20(34-5)19(13-15)33-4/h6-9,12-14H,10-11H2,1-5H3,(H,24,31)(H2,25,26,27,28,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?
N-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 467.53 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 71812965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).