[4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate

C28H32N2O4 — CID 91388121

IUPAC[4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate
SMILESCN(C)C1(Cc2ccccc2)CCC(OC(=O)c2ccc(Cc3ccccc3)o2)(C(N)=O)CC1
InChIInChI=1S/C28H32N2O4/c1-30(2)27(20-22-11-7-4-8-12-22)15-17-28(18-16-27,26(29)32)34-25(31)24-14-13-23(33-24)19-21-9-5-3-6-10-21/h3-14H,15-20H2,1-2H3,(H2,29,32)
InChIKeyKHSIIZKEPPOIPW-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.37
Rot. Bonds8

About [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate

[4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate (PubChem CID 91388121) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate.

Molecular Properties

Compound Name[4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate
PubChem CID91388121
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name[4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate
SMILESCN(C)C1(Cc2ccccc2)CCC(OC(=O)c2ccc(Cc3ccccc3)o2)(C(N)=O)CC1
InChIInChI=1S/C28H32N2O4/c1-30(2)27(20-22-11-7-4-8-12-22)15-17-28(18-16-27,26(29)32)34-25(31)24-14-13-23(33-24)19-21-9-5-3-6-10-21/h3-14H,15-20H2,1-2H3,(H2,29,32)
InChIKeyKHSIIZKEPPOIPW-UHFFFAOYSA-N
XLogP4.37
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate?
The IUPAC name of [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate (CID 91388121) is [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate.
What is the SMILES notation for [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate?
The canonical SMILES for [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate is CN(C)C1(Cc2ccccc2)CCC(OC(=O)c2ccc(Cc3ccccc3)o2)(C(N)=O)CC1.
What is the InChIKey of [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate?
The InChIKey is KHSIIZKEPPOIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-30(2)27(20-22-11-7-4-8-12-22)15-17-28(18-16-27,26(29)32)34-25(31)24-14-13-23(33-24)19-21-9-5-3-6-10-21/h3-14H,15-20H2,1-2H3,(H2,29,32).
What are the key properties of [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate?
[4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate has a molecular weight of 460.57 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-benzylfuran-2-carboxylate is sourced from PubChem (CID 91388121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).