2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide

C27H26F2N2O3 — CID 5001676

IUPAC2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide
SMILESCC(NC(=O)C(=Cc1ccc(OC(F)F)cc1)C(=O)NC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26F2N2O3/c1-18(21-9-5-3-6-10-21)30-25(32)24(17-20-13-15-23(16-14-20)34-27(28)29)26(33)31-19(2)22-11-7-4-8-12-22/h3-19,27H,1-2H3,(H,30,32)(H,31,33)
InChIKeyDXRWLEFBLNWRBY-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.43
Rot. Bonds9

About 2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide

2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide (PubChem CID 5001676) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide
PubChem CID5001676
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC Name2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide
SMILESCC(NC(=O)C(=Cc1ccc(OC(F)F)cc1)C(=O)NC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26F2N2O3/c1-18(21-9-5-3-6-10-21)30-25(32)24(17-20-13-15-23(16-14-20)34-27(28)29)26(33)31-19(2)22-11-7-4-8-12-22/h3-19,27H,1-2H3,(H,30,32)(H,31,33)
InChIKeyDXRWLEFBLNWRBY-UHFFFAOYSA-N
XLogP5.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
CID 22829983
2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide
CID 2375722
(E)-2-methyl-3-phenyl-N-(1-phenylethyl)prop-2-enamide
CID 6247193
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide
CID 2350563
(Z)-2-bromo-3-phenyl-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 716253
(E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 28566628
3-[4-(difluoromethoxy)phenyl]-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 19514167
N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
CID 2445234
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 42948366
2-(4-fluorophenoxy)-N-(1-phenylethyl)propanamide
CID 21173393
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methoxyethoxy)benzamide
CID 60566958

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide (CID 5001676) is 2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide is CC(NC(=O)C(=Cc1ccc(OC(F)F)cc1)C(=O)NC(C)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide?
The InChIKey is DXRWLEFBLNWRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c1-18(21-9-5-3-6-10-21)30-25(32)24(17-20-13-15-23(16-14-20)34-27(28)29)26(33)31-19(2)22-11-7-4-8-12-22/h3-19,27H,1-2H3,(H,30,32)(H,31,33).
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide?
2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide has a molecular weight of 464.51 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide is sourced from PubChem (CID 5001676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).