2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine

C28H41N7O2 — CID 25153367

IUPAC2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)CCCNc1nc(NCc2ccc3c(c2)OCO3)nc(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C28H41N7O2/c1-3-35(4-2)9-5-8-29-25-31-26(30-17-19-6-7-23-24(13-19)37-18-36-23)33-27(32-25)34-28-14-20-10-21(15-28)12-22(11-20)16-28/h6-7,13,20-22H,3-5,8-12,14-18H2,1-2H3,(H3,29,30,31,32,33,34)
InChIKeyPCTMBPBTZVLLSN-UHFFFAOYSA-N
MW507.68 g/mol
LogP4.74
Rot. Bonds12

About 2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine

2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 25153367) has the molecular formula C28H41N7O2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID25153367
Molecular FormulaC28H41N7O2
Molecular Weight507.68 g/mol
Exact Mass507.33
IUPAC Name2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)CCCNc1nc(NCc2ccc3c(c2)OCO3)nc(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C28H41N7O2/c1-3-35(4-2)9-5-8-29-25-31-26(30-17-19-6-7-23-24(13-19)37-18-36-23)33-27(32-25)34-28-14-20-10-21(15-28)12-22(11-20)16-28/h6-7,13,20-22H,3-5,8-12,14-18H2,1-2H3,(H3,29,30,31,32,33,34)
InChIKeyPCTMBPBTZVLLSN-UHFFFAOYSA-N
XLogP4.74
TPSA96.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.74
H-Bond Donors ≤ 53
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 2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine (CID 25153367) is 2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine is CCN(CC)CCCNc1nc(NCc2ccc3c(c2)OCO3)nc(NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PCTMBPBTZVLLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O2/c1-3-35(4-2)9-5-8-29-25-31-26(30-17-19-6-7-23-24(13-19)37-18-36-23)33-27(32-25)34-28-14-20-10-21(15-28)12-22(11-20)16-28/h6-7,13,20-22H,3-5,8-12,14-18H2,1-2H3,(H3,29,30,31,32,33,34).
What are the key properties of 2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 507.68 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 25153367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).