N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide

C29H35NO3 — CID 2957642

IUPACN-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide
SMILESCC(c1ccccc1)N(CCC(c1ccccc1)C1CCOC(C)(C)C1)C(=O)c1ccco1
InChIInChI=1S/C29H35NO3/c1-22(23-11-6-4-7-12-23)30(28(31)27-15-10-19-32-27)18-16-26(24-13-8-5-9-14-24)25-17-20-33-29(2,3)21-25/h4-15,19,22,25-26H,16-18,20-21H2,1-3H3
InChIKeyXQPMDJXRXKQOOF-UHFFFAOYSA-N
MW445.60 g/mol
LogP6.86
Rot. Bonds8

About N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide

N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide (PubChem CID 2957642) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide
PubChem CID2957642
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC NameN-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide
SMILESCC(c1ccccc1)N(CCC(c1ccccc1)C1CCOC(C)(C)C1)C(=O)c1ccco1
InChIInChI=1S/C29H35NO3/c1-22(23-11-6-4-7-12-23)30(28(31)27-15-10-19-32-27)18-16-26(24-13-8-5-9-14-24)25-17-20-33-29(2,3)21-25/h4-15,19,22,25-26H,16-18,20-21H2,1-3H3
InChIKeyXQPMDJXRXKQOOF-UHFFFAOYSA-N
XLogP6.86
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide?
The IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide (CID 2957642) is N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide?
The canonical SMILES for N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide is CC(c1ccccc1)N(CCC(c1ccccc1)C1CCOC(C)(C)C1)C(=O)c1ccco1.
What is the InChIKey of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide?
The InChIKey is XQPMDJXRXKQOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-22(23-11-6-4-7-12-23)30(28(31)27-15-10-19-32-27)18-16-26(24-13-8-5-9-14-24)25-17-20-33-29(2,3)21-25/h4-15,19,22,25-26H,16-18,20-21H2,1-3H3.
What are the key properties of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide?
N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide has a molecular weight of 445.60 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-(1-phenylethyl)furan-2-carboxamide is sourced from PubChem (CID 2957642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).