N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide

C26H26N2O3 — CID 7966894

IUPACN,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide
SMILESCCOc1ccccc1C=C(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C26H26N2O3/c1-2-31-24-16-10-9-15-22(24)17-23(25(29)27-18-20-11-5-3-6-12-20)26(30)28-19-21-13-7-4-8-14-21/h3-17H,2,18-19H2,1H3,(H,27,29)(H,28,30)
InChIKeyLWDVTWPDIFKABQ-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.10
Rot. Bonds9

About N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide

N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide (PubChem CID 7966894) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide
PubChem CID7966894
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC NameN,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide
SMILESCCOc1ccccc1C=C(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C26H26N2O3/c1-2-31-24-16-10-9-15-22(24)17-23(25(29)27-18-20-11-5-3-6-12-20)26(30)28-19-21-13-7-4-8-14-21/h3-17H,2,18-19H2,1H3,(H,27,29)(H,28,30)
InChIKeyLWDVTWPDIFKABQ-UHFFFAOYSA-N
XLogP4.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.10
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

methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4654190
2-[(2-ethoxyphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
CID 5010674
(E)-N-benzyl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206673
N-benzyl-4-(2-ethoxyphenoxy)butanamide
CID 78774394
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850662
N'-[(Z)-(2-ethoxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 8931180
N-benzyl-N'-(2-ethoxyphenyl)propanediamide
CID 108945295
(E)-3-(2-ethoxyphenyl)-2-phenylprop-2-enal
CID 94269992
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126061312
(E)-3-(2-ethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052725
methyl (E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 1376034
methyl 2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 2836669

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide?
The IUPAC name of N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide (CID 7966894) is N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide.
What is the SMILES notation for N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide?
The canonical SMILES for N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide is CCOc1ccccc1C=C(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide?
The InChIKey is LWDVTWPDIFKABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-2-31-24-16-10-9-15-22(24)17-23(25(29)27-18-20-11-5-3-6-12-20)26(30)28-19-21-13-7-4-8-14-21/h3-17H,2,18-19H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide?
N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide has a molecular weight of 414.51 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide is sourced from PubChem (CID 7966894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).