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

C21H28ClN7 — CID 5339984

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
SMILESCN(/N=C/c1ccc(Cl)cc1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H28ClN7/c1-27(23-16-17-8-10-18(22)11-9-17)19-24-20(28-12-4-2-5-13-28)26-21(25-19)29-14-6-3-7-15-29/h8-11,16H,2-7,12-15H2,1H3/b23-16+
InChIKeyKEUYXBDCTCRDOW-XQNSMLJCSA-N
MW413.96 g/mol
LogP3.98
Rot. Bonds5

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

N-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 5339984) has the molecular formula C21H28ClN7 and a molecular weight of 413.96 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
PubChem CID5339984
Molecular FormulaC21H28ClN7
Molecular Weight413.96 g/mol
Exact Mass413.21
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
SMILESCN(/N=C/c1ccc(Cl)cc1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H28ClN7/c1-27(23-16-17-8-10-18(22)11-9-17)19-24-20(28-12-4-2-5-13-28)26-21(25-19)29-14-6-3-7-15-29/h8-11,16H,2-7,12-15H2,1H3/b23-16+
InChIKeyKEUYXBDCTCRDOW-XQNSMLJCSA-N
XLogP3.98
TPSA60.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.96
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (CID 5339984) is N-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is CN(/N=C/c1ccc(Cl)cc1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is KEUYXBDCTCRDOW-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H28ClN7/c1-27(23-16-17-8-10-18(22)11-9-17)19-24-20(28-12-4-2-5-13-28)26-21(25-19)29-14-6-3-7-15-29/h8-11,16H,2-7,12-15H2,1H3/b23-16+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
N-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 413.96 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 5339984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).