(2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide

C17H21N3O2 — CID 842484

IUPAC(2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide
SMILESCC[C@H](Nc1ccc(C)cc1C)C(=O)NN=Cc1ccco1
InChIInChI=1S/C17H21N3O2/c1-4-15(19-16-8-7-12(2)10-13(16)3)17(21)20-18-11-14-6-5-9-22-14/h5-11,15,19H,4H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyLLFNACVLROKVLI-HNNXBMFYSA-N
MW299.37 g/mol
LogP3.24
Rot. Bonds6

About (2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide

(2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide (PubChem CID 842484) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide
PubChem CID842484
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide
SMILESCC[C@H](Nc1ccc(C)cc1C)C(=O)NN=Cc1ccco1
InChIInChI=1S/C17H21N3O2/c1-4-15(19-16-8-7-12(2)10-13(16)3)17(21)20-18-11-14-6-5-9-22-14/h5-11,15,19H,4H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyLLFNACVLROKVLI-HNNXBMFYSA-N
XLogP3.24
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(Z)-furan-2-ylmethylideneamino]-2-(3-methylanilino)butanamide
CID 5454792
N-[(Z)-furan-2-ylmethylideneamino]-2-(3-methylanilino)butanamide
CID 22305784
(2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide
CID 1224949
(2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide
CID 5430531
(2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135832800
N-(2,5-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
CID 3289300
2-(2,4-dimethylphenoxy)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 6020779
N-[(Z)-furan-2-ylmethylideneamino]-4-methylbenzamide
CID 5402801
N-(furan-2-ylmethylideneamino)-2-(2,4,6-trimethylphenoxy)acetamide
CID 832440
[(E)-furan-2-ylmethylideneamino]carbamic acid
CID 23219991
N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide
CID 6053974
tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 56933869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide?
The IUPAC name of (2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide (CID 842484) is (2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide.
What is the SMILES notation for (2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide?
The canonical SMILES for (2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide is CC[C@H](Nc1ccc(C)cc1C)C(=O)NN=Cc1ccco1.
What is the InChIKey of (2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide?
The InChIKey is LLFNACVLROKVLI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-4-15(19-16-8-7-12(2)10-13(16)3)17(21)20-18-11-14-6-5-9-22-14/h5-11,15,19H,4H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide?
(2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide has a molecular weight of 299.37 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide is sourced from PubChem (CID 842484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).