4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine

C21H41N7O2 — CID 23758451

IUPAC4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CCNc1nc(NCCOCCOCCN)nc(NCC2CCCCC2)n1
InChIInChI=1S/C21H41N7O2/c1-17(2)8-10-23-19-26-20(24-11-13-30-15-14-29-12-9-22)28-21(27-19)25-16-18-6-4-3-5-7-18/h17-18H,3-16,22H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyCECJSZPGKQZKNA-UHFFFAOYSA-N
MW423.61 g/mol
LogP2.73
Rot. Bonds16

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 23758451) has the molecular formula C21H41N7O2 and a molecular weight of 423.61 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID23758451
Molecular FormulaC21H41N7O2
Molecular Weight423.61 g/mol
Exact Mass423.33
IUPAC Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CCNc1nc(NCCOCCOCCN)nc(NCC2CCCCC2)n1
InChIInChI=1S/C21H41N7O2/c1-17(2)8-10-23-19-26-20(24-11-13-30-15-14-29-12-9-22)28-21(27-19)25-16-18-6-4-3-5-7-18/h17-18H,3-16,22H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyCECJSZPGKQZKNA-UHFFFAOYSA-N
XLogP2.73
TPSA119.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine (CID 23758451) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine is CC(C)CCNc1nc(NCCOCCOCCN)nc(NCC2CCCCC2)n1.
What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is CECJSZPGKQZKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N7O2/c1-17(2)8-10-23-19-26-20(24-11-13-30-15-14-29-12-9-22)28-21(27-19)25-16-18-6-4-3-5-7-18/h17-18H,3-16,22H2,1-2H3,(H3,23,24,25,26,27,28).
What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 423.61 g/mol, XLogP of 2.73, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(cyclohexylmethyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23758451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).