2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide

C21H21N3O4 — CID 21236243

IUPAC2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide
SMILESO=C(NCc1ccco1)C(=CNCc1ccccc1)C(=O)NCc1ccco1
InChIInChI=1S/C21H21N3O4/c25-20(23-13-17-8-4-10-27-17)19(15-22-12-16-6-2-1-3-7-16)21(26)24-14-18-9-5-11-28-18/h1-11,15,22H,12-14H2,(H,23,25)(H,24,26)
InChIKeyCPDOTRYCCGHETL-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.48
Rot. Bonds9

About 2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide

2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide (PubChem CID 21236243) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide.

Molecular Properties

Compound Name2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide
PubChem CID21236243
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide
SMILESO=C(NCc1ccco1)C(=CNCc1ccccc1)C(=O)NCc1ccco1
InChIInChI=1S/C21H21N3O4/c25-20(23-13-17-8-4-10-27-17)19(15-22-12-16-6-2-1-3-7-16)21(26)24-14-18-9-5-11-28-18/h1-11,15,22H,12-14H2,(H,23,25)(H,24,26)
InChIKeyCPDOTRYCCGHETL-UHFFFAOYSA-N
XLogP2.48
TPSA96.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-(furan-2-ylmethyl)-N-[(4-methylphenyl)methyl]oxamide
CID 2188176
N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2270670
N-benzyl-2-(furan-2-ylmethylamino)acetamide
CID 43084380
benzyl N-(furan-2-ylmethyl)carbamate
CID 10220238
(2E)-2-benzylidene-N-(furan-2-ylmethyl)butanamide
CID 110298754
N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide
CID 4215678
N-(furan-2-ylmethyl)acetamide
CID 2394850
N-(furan-2-ylmethyl)-N'-(1-phenylethyl)oxamide
CID 2851681
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840740
(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
CID 938813
(2S)-N-(furan-2-ylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 94814887
(2R)-N-(furan-2-ylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 94814888

Frequently Asked Questions

What is the IUPAC name of 2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide?
The IUPAC name of 2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide (CID 21236243) is 2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide.
What is the SMILES notation for 2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide?
The canonical SMILES for 2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide is O=C(NCc1ccco1)C(=CNCc1ccccc1)C(=O)NCc1ccco1.
What is the InChIKey of 2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide?
The InChIKey is CPDOTRYCCGHETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-20(23-13-17-8-4-10-27-17)19(15-22-12-16-6-2-1-3-7-16)21(26)24-14-18-9-5-11-28-18/h1-11,15,22H,12-14H2,(H,23,25)(H,24,26).
What are the key properties of 2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide?
2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide has a molecular weight of 379.42 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide is sourced from PubChem (CID 21236243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).