N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide

C21H27NO3 — CID 2947017

IUPACN-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide
SMILESCC1(C)CC(C(=O)NCCC(c2ccccc2)c2ccco2)CCO1
InChIInChI=1S/C21H27NO3/c1-21(2)15-17(11-14-25-21)20(23)22-12-10-18(19-9-6-13-24-19)16-7-4-3-5-8-16/h3-9,13,17-18H,10-12,14-15H2,1-2H3,(H,22,23)
InChIKeyARBAYEJQTAMILF-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.12
Rot. Bonds6

About N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide

N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide (PubChem CID 2947017) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide
PubChem CID2947017
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC NameN-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide
SMILESCC1(C)CC(C(=O)NCCC(c2ccccc2)c2ccco2)CCO1
InChIInChI=1S/C21H27NO3/c1-21(2)15-17(11-14-25-21)20(23)22-12-10-18(19-9-6-13-24-19)16-7-4-3-5-8-16/h3-9,13,17-18H,10-12,14-15H2,1-2H3,(H,22,23)
InChIKeyARBAYEJQTAMILF-UHFFFAOYSA-N
XLogP4.12
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide?
The IUPAC name of N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide (CID 2947017) is N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide.
What is the SMILES notation for N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide?
The canonical SMILES for N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide is CC1(C)CC(C(=O)NCCC(c2ccccc2)c2ccco2)CCO1.
What is the InChIKey of N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide?
The InChIKey is ARBAYEJQTAMILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-21(2)15-17(11-14-25-21)20(23)22-12-10-18(19-9-6-13-24-19)16-7-4-3-5-8-16/h3-9,13,17-18H,10-12,14-15H2,1-2H3,(H,22,23).
What are the key properties of N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide?
N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxane-4-carboxamide is sourced from PubChem (CID 2947017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).