4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine

C24H28N4O2 — CID 130451185

IUPAC4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine
SMILESNc1cc(C(CCC2(Cc3ccccc3)OCCO2)c2ccccc2)c(N)c(N)n1
InChIInChI=1S/C24H28N4O2/c25-21-15-20(22(26)23(27)28-21)19(18-9-5-2-6-10-18)11-12-24(29-13-14-30-24)16-17-7-3-1-4-8-17/h1-10,15,19H,11-14,16,26H2,(H4,25,27,28)
InChIKeyIZTNWGCSCMJFNM-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.73
Rot. Bonds7

About 4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine

4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine (PubChem CID 130451185) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine.

Molecular Properties

Compound Name4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine
PubChem CID130451185
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine
SMILESNc1cc(C(CCC2(Cc3ccccc3)OCCO2)c2ccccc2)c(N)c(N)n1
InChIInChI=1S/C24H28N4O2/c25-21-15-20(22(26)23(27)28-21)19(18-9-5-2-6-10-18)11-12-24(29-13-14-30-24)16-17-7-3-1-4-8-17/h1-10,15,19H,11-14,16,26H2,(H4,25,27,28)
InChIKeyIZTNWGCSCMJFNM-UHFFFAOYSA-N
XLogP3.73
TPSA109.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine?
The IUPAC name of 4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine (CID 130451185) is 4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine.
What is the SMILES notation for 4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine?
The canonical SMILES for 4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine is Nc1cc(C(CCC2(Cc3ccccc3)OCCO2)c2ccccc2)c(N)c(N)n1.
What is the InChIKey of 4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine?
The InChIKey is IZTNWGCSCMJFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c25-21-15-20(22(26)23(27)28-21)19(18-9-5-2-6-10-18)11-12-24(29-13-14-30-24)16-17-7-3-1-4-8-17/h1-10,15,19H,11-14,16,26H2,(H4,25,27,28).
What are the key properties of 4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine?
4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine has a molecular weight of 404.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine is sourced from PubChem (CID 130451185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).