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

C21H28N6O2 — CID 121312583

IUPAC3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCC(COCC4CC4)CC3)n2)c1
InChIInChI=1S/C21H28N6O2/c1-22-19(28)17-3-2-4-18(11-17)25-20-23-14-24-21(26-20)27-9-7-16(8-10-27)13-29-12-15-5-6-15/h2-4,11,14-16H,5-10,12-13H2,1H3,(H,22,28)(H,23,24,25,26)
InChIKeyKSWAXFQFWKBRAY-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.62
Rot. Bonds8

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

3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312583) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID121312583
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCC(COCC4CC4)CC3)n2)c1
InChIInChI=1S/C21H28N6O2/c1-22-19(28)17-3-2-4-18(11-17)25-20-23-14-24-21(26-20)27-9-7-16(8-10-27)13-29-12-15-5-6-15/h2-4,11,14-16H,5-10,12-13H2,1H3,(H,22,28)(H,23,24,25,26)
InChIKeyKSWAXFQFWKBRAY-UHFFFAOYSA-N
XLogP2.62
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312572
3-[[4-[4-(3-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312640
3-[[4-(3-methoxyazetidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 77230967
3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312651
N-methyl-3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 53372080
3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312832
3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312696
3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312668
3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312688
N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312773
N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312782
N-methyl-3-[(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3,5-triazin-2-yl)amino]benzamide
CID 127053857

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312583) is 3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCC(COCC4CC4)CC3)n2)c1.
What is the InChIKey of 3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is KSWAXFQFWKBRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-22-19(28)17-3-2-4-18(11-17)25-20-23-14-24-21(26-20)27-9-7-16(8-10-27)13-29-12-15-5-6-15/h2-4,11,14-16H,5-10,12-13H2,1H3,(H,22,28)(H,23,24,25,26).
What are the key properties of 3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 396.50 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).