2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile

C23H30N8O2 — CID 4597499

IUPAC2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC#N
InChIInChI=1S/C23H30N8O2/c1-32-20-16-18(8-9-19(20)33-15-10-24)17-25-29-21-26-22(30-11-4-2-5-12-30)28-23(27-21)31-13-6-3-7-14-31/h8-9,16-17H,2-7,11-15H2,1H3,(H,26,27,28,29)
InChIKeyDVZIGJICQAXQDZ-UHFFFAOYSA-N
MW450.55 g/mol
LogP3.21
Rot. Bonds8

About 2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile

2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 4597499) has the molecular formula C23H30N8O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
PubChem CID4597499
Molecular FormulaC23H30N8O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Name2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC#N
InChIInChI=1S/C23H30N8O2/c1-32-20-16-18(8-9-19(20)33-15-10-24)17-25-29-21-26-22(30-11-4-2-5-12-30)28-23(27-21)31-13-6-3-7-14-31/h8-9,16-17H,2-7,11-15H2,1H3,(H,26,27,28,29)
InChIKeyDVZIGJICQAXQDZ-UHFFFAOYSA-N
XLogP3.21
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845090
2-[4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9013827
N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 50870787
2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 126200051
ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126208499
N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845121
N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 5227632
4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 5186546
2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 3135110
2-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 156588206
[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate
CID 3099495
2-[2-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 6054346

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile (CID 4597499) is 2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile is COc1cc(C=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC#N.
What is the InChIKey of 2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is DVZIGJICQAXQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O2/c1-32-20-16-18(8-9-19(20)33-15-10-24)17-25-29-21-26-22(30-11-4-2-5-12-30)28-23(27-21)31-13-6-3-7-14-31/h8-9,16-17H,2-7,11-15H2,1H3,(H,26,27,28,29).
What are the key properties of 2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 450.55 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 4597499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).