1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine

C22H32N8 — CID 58865668

IUPAC1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1ccc(Nc2nc(C3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H32N8/c1-24-20(23)25-17-10-12-18(13-11-17)26-21-27-19(16-8-4-2-5-9-16)28-22(29-21)30-14-6-3-7-15-30/h10-13,16H,2-9,14-15H2,1H3,(H3,23,24,25)(H,26,27,28,29)
InChIKeySDILSTCXPNCFBY-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.01
Rot. Bonds5

About 1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine

1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine (PubChem CID 58865668) has the molecular formula C22H32N8 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine
PubChem CID58865668
Molecular FormulaC22H32N8
Molecular Weight408.55 g/mol
Exact Mass408.27
IUPAC Name1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1ccc(Nc2nc(C3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H32N8/c1-24-20(23)25-17-10-12-18(13-11-17)26-21-27-19(16-8-4-2-5-9-16)28-22(29-21)30-14-6-3-7-15-30/h10-13,16H,2-9,14-15H2,1H3,(H3,23,24,25)(H,26,27,28,29)
InChIKeySDILSTCXPNCFBY-UHFFFAOYSA-N
XLogP4.01
TPSA104.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine?
The IUPAC name of 1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine (CID 58865668) is 1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine?
The canonical SMILES for 1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine is C/N=C(\N)Nc1ccc(Nc2nc(C3CCCCC3)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine?
The InChIKey is SDILSTCXPNCFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8/c1-24-20(23)25-17-10-12-18(13-11-17)26-21-27-19(16-8-4-2-5-9-16)28-22(29-21)30-14-6-3-7-15-30/h10-13,16H,2-9,14-15H2,1H3,(H3,23,24,25)(H,26,27,28,29).
What are the key properties of 1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine?
1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine has a molecular weight of 408.55 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-cyclohexyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]-2-methylguanidine is sourced from PubChem (CID 58865668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).