1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate

C27H36N2O2 — CID 3046647

IUPAC1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate
SMILESO=C(OC(CN1CCCCC1)CN1CCCCC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H36N2O2/c30-27(26(23-13-5-1-6-14-23)24-15-7-2-8-16-24)31-25(21-28-17-9-3-10-18-28)22-29-19-11-4-12-20-29/h1-2,5-8,13-16,25-26H,3-4,9-12,17-22H2
InChIKeyPMKUJWAYASFVCU-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.70
Rot. Bonds8

About 1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate

1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate (PubChem CID 3046647) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate.

Molecular Properties

Compound Name1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate
PubChem CID3046647
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate
SMILESO=C(OC(CN1CCCCC1)CN1CCCCC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H36N2O2/c30-27(26(23-13-5-1-6-14-23)24-15-7-2-8-16-24)31-25(21-28-17-9-3-10-18-28)22-29-19-11-4-12-20-29/h1-2,5-8,13-16,25-26H,3-4,9-12,17-22H2
InChIKeyPMKUJWAYASFVCU-UHFFFAOYSA-N
XLogP4.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate?
The IUPAC name of 1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate (CID 3046647) is 1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate.
What is the SMILES notation for 1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate?
The canonical SMILES for 1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate is O=C(OC(CN1CCCCC1)CN1CCCCC1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate?
The InChIKey is PMKUJWAYASFVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c30-27(26(23-13-5-1-6-14-23)24-15-7-2-8-16-24)31-25(21-28-17-9-3-10-18-28)22-29-19-11-4-12-20-29/h1-2,5-8,13-16,25-26H,3-4,9-12,17-22H2.
What are the key properties of 1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate?
1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate has a molecular weight of 420.60 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(piperidin-1-yl)propan-2-yl 2,2-diphenylacetate is sourced from PubChem (CID 3046647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).