N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

C22H31N7O2 — CID 5344184

IUPACN-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESCCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OCC)c1
InChIInChI=1S/C22H31N7O2/c1-3-30-18-10-9-17(19(15-18)31-4-2)16-23-27-20-24-21(28-11-5-6-12-28)26-22(25-20)29-13-7-8-14-29/h9-10,15-16H,3-8,11-14H2,1-2H3,(H,24,25,26,27)/b23-16+
InChIKeyXGHMRVHSZSNJTK-XQNSMLJCSA-N
MW425.54 g/mol
LogP3.32
Rot. Bonds9

About N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 5344184) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID5344184
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC NameN-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESCCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OCC)c1
InChIInChI=1S/C22H31N7O2/c1-3-30-18-10-9-17(19(15-18)31-4-2)16-23-27-20-24-21(28-11-5-6-12-28)26-22(25-20)29-13-7-8-14-29/h9-10,15-16H,3-8,11-14H2,1-2H3,(H,24,25,26,27)/b23-16+
InChIKeyXGHMRVHSZSNJTK-XQNSMLJCSA-N
XLogP3.32
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
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'}

Analyze N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine with MolForge

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Related Compounds

N-[(2,4-diethoxyphenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3695532
2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126220104
4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 4003031
N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3871762
4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 5186546
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3801168
N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 5146690
N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 5050991
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3871763
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 46495826
4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 136744794
2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6266225

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 5344184) is N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is CCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OCC)c1.
What is the InChIKey of N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is XGHMRVHSZSNJTK-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-3-30-18-10-9-17(19(15-18)31-4-2)16-23-27-20-24-21(28-11-5-6-12-28)26-22(25-20)29-13-7-8-14-29/h9-10,15-16H,3-8,11-14H2,1-2H3,(H,24,25,26,27)/b23-16+.
What are the key properties of N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 425.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 5344184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).