azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride

C26H53ClN10O — CID 161356785

IUPACazane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride
SMILESCl.N.N.N.N.[H][H].[H][H].[H][H].[H][H].c1ccc(Oc2ccc(CNc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc1
InChIInChI=1S/C26H32N6O.ClH.4H3N.4H2/c1-4-10-22(11-5-1)33-23-14-12-21(13-15-23)20-27-24-28-25(31-16-6-2-7-17-31)30-26(29-24)32-18-8-3-9-19-32;;;;;;;;;/h1,4-5,10-15H,2-3,6-9,16-20H2,(H,27,28,29,30);1H;4*1H3;4*1H
InChIKeyBKQMCPPBXYYPKO-UHFFFAOYSA-N
MW557.23 g/mol
LogP7.31
Rot. Bonds7

About azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride

azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride (PubChem CID 161356785) has the molecular formula C26H53ClN10O and a molecular weight of 557.23 g/mol. Its IUPAC name is azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride.

Molecular Properties

Compound Nameazane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride
PubChem CID161356785
Molecular FormulaC26H53ClN10O
Molecular Weight557.23 g/mol
Exact Mass556.41
IUPAC Nameazane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride
SMILESCl.N.N.N.N.[H][H].[H][H].[H][H].[H][H].c1ccc(Oc2ccc(CNc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc1
InChIInChI=1S/C26H32N6O.ClH.4H3N.4H2/c1-4-10-22(11-5-1)33-23-14-12-21(13-15-23)20-27-24-28-25(31-16-6-2-7-17-31)30-26(29-24)32-18-8-3-9-19-32;;;;;;;;;/h1,4-5,10-15H,2-3,6-9,16-20H2,(H,27,28,29,30);1H;4*1H3;4*1H
InChIKeyBKQMCPPBXYYPKO-UHFFFAOYSA-N
XLogP7.31
TPSA206.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500557.23
LogP ≤ 57.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride with MolForge

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Related Compounds

2-N-benzyl-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80771043
azane;4-cyclohexyl-N-(4-phenoxyphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine;molecular hydrogen
CID 161199444
azane;N-[(2,4-dimethoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;molecular hydrogen;hydrochloride
CID 159172305
azane;N-(4-methoxyphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;molecular hydrogen;hydrochloride
CID 158450450
4-cyclohexyl-N-[(4-methoxyphenyl)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 58865749
N-[(2-phenylphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 58865899
4-N-benzyl-6-piperidin-1-yl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
CID 23984522
4,6-bis(azocan-1-yl)-N-[(2-fluorophenyl)methyl]-1,3,5-triazin-2-amine
CID 134091443
azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-2-(4-methoxyphenyl)hydrazine;molecular hydrogen;hydrochloride
CID 162249319
N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine
CID 15333325
azane;N-(4-hexoxyphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;molecular hydrogen;hydrochloride
CID 158226737
azane;2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylacetamide;molecular hydrogen;hydrochloride
CID 160704742

Frequently Asked Questions

What is the IUPAC name of azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride?
The IUPAC name of azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride (CID 161356785) is azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride.
What is the SMILES notation for azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride?
The canonical SMILES for azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride is Cl.N.N.N.N.[H][H].[H][H].[H][H].[H][H].c1ccc(Oc2ccc(CNc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc1.
What is the InChIKey of azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride?
The InChIKey is BKQMCPPBXYYPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O.ClH.4H3N.4H2/c1-4-10-22(11-5-1)33-23-14-12-21(13-15-23)20-27-24-28-25(31-16-6-2-7-17-31)30-26(29-24)32-18-8-3-9-19-32;;;;;;;;;/h1,4-5,10-15H,2-3,6-9,16-20H2,(H,27,28,29,30);1H;4*1H3;4*1H.
What are the key properties of azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride?
azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride has a molecular weight of 557.23 g/mol, XLogP of 7.31, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride is sourced from PubChem (CID 161356785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).