N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide

C28H34N8O — CID 6160374

IUPACN-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESC/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H34N8O/c1-21(22-13-15-24(16-14-22)29-25(37)23-11-5-2-6-12-23)33-34-26-30-27(35-17-7-3-8-18-35)32-28(31-26)36-19-9-4-10-20-36/h2,5-6,11-16H,3-4,7-10,17-20H2,1H3,(H,29,37)(H,30,31,32,34)/b33-21+
InChIKeyGLPOZTBBBWJAFN-QNKGDIEWSA-N
MW498.64 g/mol
LogP4.94
Rot. Bonds7

About N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide

N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 6160374) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID6160374
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC NameN-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESC/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H34N8O/c1-21(22-13-15-24(16-14-22)29-25(37)23-11-5-2-6-12-23)33-34-26-30-27(35-17-7-3-8-18-35)32-28(31-26)36-19-9-4-10-20-36/h2,5-6,11-16H,3-4,7-10,17-20H2,1H3,(H,29,37)(H,30,31,32,34)/b33-21+
InChIKeyGLPOZTBBBWJAFN-QNKGDIEWSA-N
XLogP4.94
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[N-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 5180598
N-[1-(4-chlorophenyl)ethylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3092763
4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol
CID 4082314
4-[(E)-N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol
CID 135636683
N-[4-(N-anilino-C-methylcarbonimidoyl)phenyl]benzamide
CID 3561745
2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol
CID 3787858
4-benzoyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 7999170
N-[(E)-benzylideneamino]-4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]benzamide
CID 155545896
N-phenyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108527
N-[4-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]acetamide
CID 7192885
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine
CID 97185147

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide (CID 6160374) is N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide is C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is GLPOZTBBBWJAFN-QNKGDIEWSA-N. The full InChI is InChI=1S/C28H34N8O/c1-21(22-13-15-24(16-14-22)29-25(37)23-11-5-2-6-12-23)33-34-26-30-27(35-17-7-3-8-18-35)32-28(31-26)36-19-9-4-10-20-36/h2,5-6,11-16H,3-4,7-10,17-20H2,1H3,(H,29,37)(H,30,31,32,34)/b33-21+.
What are the key properties of N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 498.64 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 6160374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).