N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

C22H28N8O2 — CID 3097051

IUPACN-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
SMILESO=[N+]([O-])c1cccc(C=CC=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1
InChIInChI=1S/C22H28N8O2/c31-30(32)19-11-7-9-18(17-19)10-8-12-23-27-20-24-21(28-13-3-1-4-14-28)26-22(25-20)29-15-5-2-6-16-29/h7-12,17H,1-6,13-16H2,(H,24,25,26,27)
InChIKeyKROULYOFMVVKLT-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.87
Rot. Bonds7

About N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 3097051) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
PubChem CID3097051
Molecular FormulaC22H28N8O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC NameN-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
SMILESO=[N+]([O-])c1cccc(C=CC=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1
InChIInChI=1S/C22H28N8O2/c31-30(32)19-11-7-9-18(17-19)10-8-12-23-27-20-24-21(28-13-3-1-4-14-28)26-22(25-20)29-15-5-2-6-16-29/h7-12,17H,1-6,13-16H2,(H,24,25,26,27)
InChIKeyKROULYOFMVVKLT-UHFFFAOYSA-N
XLogP3.87
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-chlorophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 2844286
[3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
CID 56698622
N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3888608
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine
CID 6244076
1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol
CID 4166602
6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4030930
6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6244483
4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 4218459
2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135466655
N-[(3-nitrophenyl)methylideneamino]piperidin-1-amine
CID 67120811
[3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 124529711

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (CID 3097051) is N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is O=[N+]([O-])c1cccc(C=CC=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1.
What is the InChIKey of N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is KROULYOFMVVKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2/c31-30(32)19-11-7-9-18(17-19)10-8-12-23-27-20-24-21(28-13-3-1-4-14-28)26-22(25-20)29-15-5-2-6-16-29/h7-12,17H,1-6,13-16H2,(H,24,25,26,27).
What are the key properties of N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 436.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 3097051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).