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

C21H51ClN10 — CID 160565659

IUPACN-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride
SMILESCl.N.N.N.N.Nc1cccc(CNc2nc(C3CCCCC3)nc(N3CCCCC3)n2)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H30N6.ClH.4H3N.4H2/c22-18-11-7-8-16(14-18)15-23-20-24-19(17-9-3-1-4-10-17)25-21(26-20)27-12-5-2-6-13-27;;;;;;;;;/h7-8,11,14,17H,1-6,9-10,12-13,15,22H2,(H,23,24,25,26);1H;4*1H3;4*1H
InChIKeyHWHSUUZKNOLXQX-UHFFFAOYSA-N
MW479.16 g/mol
LogP6.16
Rot. Bonds5

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

N-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride (PubChem CID 160565659) has the molecular formula C21H51ClN10 and a molecular weight of 479.16 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride
PubChem CID160565659
Molecular FormulaC21H51ClN10
Molecular Weight479.16 g/mol
Exact Mass478.40
IUPAC NameN-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride
SMILESCl.N.N.N.N.Nc1cccc(CNc2nc(C3CCCCC3)nc(N3CCCCC3)n2)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H30N6.ClH.4H3N.4H2/c22-18-11-7-8-16(14-18)15-23-20-24-19(17-9-3-1-4-10-17)25-21(26-20)27-12-5-2-6-13-27;;;;;;;;;/h7-8,11,14,17H,1-6,9-10,12-13,15,22H2,(H,23,24,25,26);1H;4*1H3;4*1H
InChIKeyHWHSUUZKNOLXQX-UHFFFAOYSA-N
XLogP6.16
TPSA219.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500479.16
LogP ≤ 56.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride?
The IUPAC name of N-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride (CID 160565659) is N-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride?
The canonical SMILES for N-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride is Cl.N.N.N.N.Nc1cccc(CNc2nc(C3CCCCC3)nc(N3CCCCC3)n2)c1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride?
The InChIKey is HWHSUUZKNOLXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6.ClH.4H3N.4H2/c22-18-11-7-8-16(14-18)15-23-20-24-19(17-9-3-1-4-10-17)25-21(26-20)27-12-5-2-6-13-27;;;;;;;;;/h7-8,11,14,17H,1-6,9-10,12-13,15,22H2,(H,23,24,25,26);1H;4*1H3;4*1H.
What are the key properties of N-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride?
N-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride has a molecular weight of 479.16 g/mol, XLogP of 6.16, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-amine;azane;molecular hydrogen;hydrochloride is sourced from PubChem (CID 160565659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).