2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide

C19H20N4O2 — CID 168875854

IUPAC2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide
SMILESCCC(Nc1cccc(C#N)c1)C(=O)NN=Cc1cccc(C)c1O
InChIInChI=1S/C19H20N4O2/c1-3-17(22-16-9-5-7-14(10-16)11-20)19(25)23-21-12-15-8-4-6-13(2)18(15)24/h4-10,12,17,22,24H,3H2,1-2H3,(H,23,25)
InChIKeyKAGXXMMETRZUKE-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.91
Rot. Bonds6

About 2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide

2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide (PubChem CID 168875854) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide
PubChem CID168875854
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide
SMILESCCC(Nc1cccc(C#N)c1)C(=O)NN=Cc1cccc(C)c1O
InChIInChI=1S/C19H20N4O2/c1-3-17(22-16-9-5-7-14(10-16)11-20)19(25)23-21-12-15-8-4-6-13(2)18(15)24/h4-10,12,17,22,24H,3H2,1-2H3,(H,23,25)
InChIKeyKAGXXMMETRZUKE-UHFFFAOYSA-N
XLogP2.91
TPSA97.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide
CID 168875871
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
ethyl 2-(3-cyanoanilino)butanoate
CID 64667136
2-(3-fluoroanilino)-N-[(5-fluoro-2-hydroxyphenyl)methylideneamino]butanamide
CID 168875853
(2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide
CID 136670370
2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 3810139
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135822355
(2R)-2-anilino-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135764356
(2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135832800
N-[(Z)-furan-2-ylmethylideneamino]-2-(3-methylanilino)butanamide
CID 22305784
(2R)-N-[(Z)-furan-2-ylmethylideneamino]-2-(3-methylanilino)butanamide
CID 5454792
N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-2-(3-hydroxyphenyl)acetamide
CID 135502640

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide?
The IUPAC name of 2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide (CID 168875854) is 2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide.
What is the SMILES notation for 2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide?
The canonical SMILES for 2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide is CCC(Nc1cccc(C#N)c1)C(=O)NN=Cc1cccc(C)c1O.
What is the InChIKey of 2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide?
The InChIKey is KAGXXMMETRZUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-3-17(22-16-9-5-7-14(10-16)11-20)19(25)23-21-12-15-8-4-6-13(2)18(15)24/h4-10,12,17,22,24H,3H2,1-2H3,(H,23,25).
What are the key properties of 2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide?
2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide has a molecular weight of 336.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide is sourced from PubChem (CID 168875854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).