4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide

C22H23F2N3O2 — CID 91426121

IUPAC4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide
SMILES[H]/N=C(\C/C=N/Cc1ccccc1OC1CCCC1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C22H23F2N3O2/c23-17-9-5-10-18(24)21(17)27-22(28)19(25)12-13-26-14-15-6-1-4-11-20(15)29-16-7-2-3-8-16/h1,4-6,9-11,13,16,25H,2-3,7-8,12,14H2,(H,27,28)/b25-19+,26-13+
InChIKeyRWZBRSDBCIEIBY-LTMKTXMSSA-N
MW399.44 g/mol
LogP4.91
Rot. Bonds8

About 4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide

4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide (PubChem CID 91426121) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide.

Molecular Properties

Compound Name4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide
PubChem CID91426121
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide
SMILES[H]/N=C(\C/C=N/Cc1ccccc1OC1CCCC1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C22H23F2N3O2/c23-17-9-5-10-18(24)21(17)27-22(28)19(25)12-13-26-14-15-6-1-4-11-20(15)29-16-7-2-3-8-16/h1,4-6,9-11,13,16,25H,2-3,7-8,12,14H2,(H,27,28)/b25-19+,26-13+
InChIKeyRWZBRSDBCIEIBY-LTMKTXMSSA-N
XLogP4.91
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.91
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 4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide?
The IUPAC name of 4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide (CID 91426121) is 4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide.
What is the SMILES notation for 4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide?
The canonical SMILES for 4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide is [H]/N=C(\C/C=N/Cc1ccccc1OC1CCCC1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of 4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide?
The InChIKey is RWZBRSDBCIEIBY-LTMKTXMSSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c23-17-9-5-10-18(24)21(17)27-22(28)19(25)12-13-26-14-15-6-1-4-11-20(15)29-16-7-2-3-8-16/h1,4-6,9-11,13,16,25H,2-3,7-8,12,14H2,(H,27,28)/b25-19+,26-13+.
What are the key properties of 4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide?
4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide has a molecular weight of 399.44 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide is sourced from PubChem (CID 91426121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).