4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine

C22H37N7O4 — CID 23816485

IUPAC4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCNc1nc(NCCOCCOCCN)nc(NCc2cccc(OC)c2OC)n1
InChIInChI=1S/C22H37N7O4/c1-4-5-10-24-20-27-21(25-11-13-33-15-14-32-12-9-23)29-22(28-20)26-16-17-7-6-8-18(30-2)19(17)31-3/h6-8H,4-5,9-16,23H2,1-3H3,(H3,24,25,26,27,28,29)
InChIKeyIASBPROFUZWEIY-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.12
Rot. Bonds18

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 23816485) has the molecular formula C22H37N7O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID23816485
Molecular FormulaC22H37N7O4
Molecular Weight463.58 g/mol
Exact Mass463.29
IUPAC Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCNc1nc(NCCOCCOCCN)nc(NCc2cccc(OC)c2OC)n1
InChIInChI=1S/C22H37N7O4/c1-4-5-10-24-20-27-21(25-11-13-33-15-14-32-12-9-23)29-22(28-20)26-16-17-7-6-8-18(30-2)19(17)31-3/h6-8H,4-5,9-16,23H2,1-3H3,(H3,24,25,26,27,28,29)
InChIKeyIASBPROFUZWEIY-UHFFFAOYSA-N
XLogP2.12
TPSA137.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 23816485) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine is CCCCNc1nc(NCCOCCOCCN)nc(NCc2cccc(OC)c2OC)n1.
What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is IASBPROFUZWEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O4/c1-4-5-10-24-20-27-21(25-11-13-33-15-14-32-12-9-23)29-22(28-20)26-16-17-7-6-8-18(30-2)19(17)31-3/h6-8H,4-5,9-16,23H2,1-3H3,(H3,24,25,26,27,28,29).
What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 463.58 g/mol, XLogP of 2.12, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23816485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).