[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate

C28H27N7O2 — CID 5340992

IUPAC[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1)c1ccccc1
InChIInChI=1S/C28H27N7O2/c36-25(22-10-4-1-5-11-22)37-24-16-14-21(15-17-24)20-29-34-27-31-26(30-23-12-6-2-7-13-23)32-28(33-27)35-18-8-3-9-19-35/h1-2,4-7,10-17,20H,3,8-9,18-19H2,(H2,30,31,32,33,34)/b29-20+
InChIKeyVKMVCXRQIKBCKZ-ZTKZIYFRSA-N
MW493.57 g/mol
LogP5.27
Rot. Bonds8

About [4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate

[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 5340992) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is [4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID5340992
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1)c1ccccc1
InChIInChI=1S/C28H27N7O2/c36-25(22-10-4-1-5-11-22)37-24-16-14-21(15-17-24)20-29-34-27-31-26(30-23-12-6-2-7-13-23)32-28(33-27)35-18-8-3-9-19-35/h1-2,4-7,10-17,20H,3,8-9,18-19H2,(H2,30,31,32,33,34)/b29-20+
InChIKeyVKMVCXRQIKBCKZ-ZTKZIYFRSA-N
XLogP5.27
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
4-N-phenyl-6-piperidin-1-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 5071726
2-[3-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 6024761
2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4022763
[4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 124544769
4-N-phenyl-2-N-[(E)-pyridin-3-ylmethylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56688382
[3-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 5334072
N-[(E)-benzylideneamino]-4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]benzamide
CID 155545896
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 3667808
2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 85026567
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-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 5186546

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate (CID 5340992) is [4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate is O=C(Oc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1)c1ccccc1.
What is the InChIKey of [4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is VKMVCXRQIKBCKZ-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H27N7O2/c36-25(22-10-4-1-5-11-22)37-24-16-14-21(15-17-24)20-29-34-27-31-26(30-23-12-6-2-7-13-23)32-28(33-27)35-18-8-3-9-19-35/h1-2,4-7,10-17,20H,3,8-9,18-19H2,(H2,30,31,32,33,34)/b29-20+.
What are the key properties of [4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate?
[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 493.57 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 5340992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).