4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine

C21H28ClN5O — CID 4919586

IUPAC4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESNc1nc(COc2ccc(Cl)cc2C2CCCCC2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H28ClN5O/c22-16-9-10-18(17(13-16)15-7-3-1-4-8-15)28-14-19-24-20(23)26-21(25-19)27-11-5-2-6-12-27/h9-10,13,15H,1-8,11-12,14H2,(H2,23,24,25,26)
InChIKeyLZRRZJRHFGUILR-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.72
Rot. Bonds5

About 4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine

4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 4919586) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
PubChem CID4919586
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESNc1nc(COc2ccc(Cl)cc2C2CCCCC2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H28ClN5O/c22-16-9-10-18(17(13-16)15-7-3-1-4-8-15)28-14-19-24-20(23)26-21(25-19)27-11-5-2-6-12-27/h9-10,13,15H,1-8,11-12,14H2,(H2,23,24,25,26)
InChIKeyLZRRZJRHFGUILR-UHFFFAOYSA-N
XLogP4.72
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine (CID 4919586) is 4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine is Nc1nc(COc2ccc(Cl)cc2C2CCCCC2)nc(N2CCCCC2)n1.
What is the InChIKey of 4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is LZRRZJRHFGUILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c22-16-9-10-18(17(13-16)15-7-3-1-4-8-15)28-14-19-24-20(23)26-21(25-19)27-11-5-2-6-12-27/h9-10,13,15H,1-8,11-12,14H2,(H2,23,24,25,26).
What are the key properties of 4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine?
4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 401.94 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-cyclohexylphenoxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 4919586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).