N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

C33H36N8 — CID 126213113

IUPACN-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
SMILESC(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1cn(Cc2ccc3ccccc3c2)c2ccccc12
InChIInChI=1S/C33H36N8/c1-7-17-39(18-8-1)32-35-31(36-33(37-32)40-19-9-2-10-20-40)38-34-22-28-24-41(30-14-6-5-13-29(28)30)23-25-15-16-26-11-3-4-12-27(26)21-25/h3-6,11-16,21-22,24H,1-2,7-10,17-20,23H2,(H,35,36,37,38)/b34-22+
InChIKeyNABJVDLWDDXWMV-PPOKSSTKSA-N
MW544.71 g/mol
LogP6.45
Rot. Bonds7

About N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 126213113) has the molecular formula C33H36N8 and a molecular weight of 544.71 g/mol. Its IUPAC name is N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
PubChem CID126213113
Molecular FormulaC33H36N8
Molecular Weight544.71 g/mol
Exact Mass544.31
IUPAC NameN-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
SMILESC(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1cn(Cc2ccc3ccccc3c2)c2ccccc12
InChIInChI=1S/C33H36N8/c1-7-17-39(18-8-1)32-35-31(36-33(37-32)40-19-9-2-10-20-40)38-34-22-28-24-41(30-14-6-5-13-29(28)30)23-25-15-16-26-11-3-4-12-27(26)21-25/h3-6,11-16,21-22,24H,1-2,7-10,17-20,23H2,(H,35,36,37,38)/b34-22+
InChIKeyNABJVDLWDDXWMV-PPOKSSTKSA-N
XLogP6.45
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3871754
4-bromo-N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]aniline
CID 126209271
4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 71534677
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126218763
2-[(E)-[[4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 169487947
N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 71472944
4-(methoxymethyl)-6-methyl-2-[(2E)-2-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]hydrazinyl]pyridine-3-carbonitrile
CID 126222068
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide
CID 126222273
4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 136744794
N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]pyridin-4-amine
CID 21208933
2,4-dibromo-6-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3092723
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3801168

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (CID 126213113) is N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is C(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1cn(Cc2ccc3ccccc3c2)c2ccccc12.
What is the InChIKey of N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is NABJVDLWDDXWMV-PPOKSSTKSA-N. The full InChI is InChI=1S/C33H36N8/c1-7-17-39(18-8-1)32-35-31(36-33(37-32)40-19-9-2-10-20-40)38-34-22-28-24-41(30-14-6-5-13-29(28)30)23-25-15-16-26-11-3-4-12-27(26)21-25/h3-6,11-16,21-22,24H,1-2,7-10,17-20,23H2,(H,35,36,37,38)/b34-22+.
What are the key properties of N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 544.71 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 126213113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).