3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C21H24N2O4 — CID 17129627

IUPAC3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)Nc2ccccc2/N=C/c2ccco2)C1(C)C
InChIInChI=1S/C21H24N2O4/c1-20(2)15(10-11-21(20,3)19(25)26)18(24)23-17-9-5-4-8-16(17)22-13-14-7-6-12-27-14/h4-9,12-13,15H,10-11H2,1-3H3,(H,23,24)(H,25,26)/b22-13+
InChIKeyYROWHPSBSDNVDW-LPYMAVHISA-N
MW368.43 g/mol
LogP4.50
Rot. Bonds5

About 3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 17129627) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID17129627
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)Nc2ccccc2/N=C/c2ccco2)C1(C)C
InChIInChI=1S/C21H24N2O4/c1-20(2)15(10-11-21(20,3)19(25)26)18(24)23-17-9-5-4-8-16(17)22-13-14-7-6-12-27-14/h4-9,12-13,15H,10-11H2,1-3H3,(H,23,24)(H,25,26)/b22-13+
InChIKeyYROWHPSBSDNVDW-LPYMAVHISA-N
XLogP4.50
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 17129627) is 3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCC(C(=O)Nc2ccccc2/N=C/c2ccco2)C1(C)C.
What is the InChIKey of 3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is YROWHPSBSDNVDW-LPYMAVHISA-N. The full InChI is InChI=1S/C21H24N2O4/c1-20(2)15(10-11-21(20,3)19(25)26)18(24)23-17-9-5-4-8-16(17)22-13-14-7-6-12-27-14/h4-9,12-13,15H,10-11H2,1-3H3,(H,23,24)(H,25,26)/b22-13+.
What are the key properties of 3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 17129627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).