(2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide

C16H19N3O2 — CID 1224949

IUPAC(2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide
SMILESCC[C@H](Nc1cccc(C)c1)C(=O)NN=Cc1ccco1
InChIInChI=1S/C16H19N3O2/c1-3-15(18-13-7-4-6-12(2)10-13)16(20)19-17-11-14-8-5-9-21-14/h4-11,15,18H,3H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyNRCBJDNOQNSTPP-HNNXBMFYSA-N
MW285.35 g/mol
LogP2.93
Rot. Bonds6

About (2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide

(2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide (PubChem CID 1224949) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide
PubChem CID1224949
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide
SMILESCC[C@H](Nc1cccc(C)c1)C(=O)NN=Cc1ccco1
InChIInChI=1S/C16H19N3O2/c1-3-15(18-13-7-4-6-12(2)10-13)16(20)19-17-11-14-8-5-9-21-14/h4-11,15,18H,3H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyNRCBJDNOQNSTPP-HNNXBMFYSA-N
XLogP2.93
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.93
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)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide
CID 842484
2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide
CID 5206245
[(E)-furan-2-ylmethylideneamino]carbamic acid
CID 23219991
2-(3-fluoroanilino)-N-[(5-fluoro-2-hydroxyphenyl)methylideneamino]butanamide
CID 168875853
N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide
CID 168875871
N-[3-(furan-2-yl)prop-2-enylideneamino]-2-(3-methylanilino)acetamide
CID 6834782
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-methoxybenzamide
CID 46229039
N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide
CID 6053974
N-(2,5-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
CID 3289300

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide?
The IUPAC name of (2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide (CID 1224949) is (2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide.
What is the SMILES notation for (2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide?
The canonical SMILES for (2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide is CC[C@H](Nc1cccc(C)c1)C(=O)NN=Cc1ccco1.
What is the InChIKey of (2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide?
The InChIKey is NRCBJDNOQNSTPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-15(18-13-7-4-6-12(2)10-13)16(20)19-17-11-14-8-5-9-21-14/h4-11,15,18H,3H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide?
(2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide has a molecular weight of 285.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(furan-2-ylmethylideneamino)-2-(3-methylanilino)butanamide is sourced from PubChem (CID 1224949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).