(2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide

C20H25N3O3 — CID 135832800

IUPAC(2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
SMILESCC[C@@H](Nc1ccc(C)cc1C)C(=O)N/N=C/c1cccc(OC)c1O
InChIInChI=1S/C20H25N3O3/c1-5-16(22-17-10-9-13(2)11-14(17)3)20(25)23-21-12-15-7-6-8-18(26-4)19(15)24/h6-12,16,22,24H,5H2,1-4H3,(H,23,25)/b21-12+/t16-/m1/s1
InChIKeyJTFSCBWSMONXCP-SVZNOHIVSA-N
MW355.44 g/mol
LogP3.36
Rot. Bonds7

About (2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide

(2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide (PubChem CID 135832800) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
PubChem CID135832800
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
SMILESCC[C@@H](Nc1ccc(C)cc1C)C(=O)N/N=C/c1cccc(OC)c1O
InChIInChI=1S/C20H25N3O3/c1-5-16(22-17-10-9-13(2)11-14(17)3)20(25)23-21-12-15-7-6-8-18(26-4)19(15)24/h6-12,16,22,24H,5H2,1-4H3,(H,23,25)/b21-12+/t16-/m1/s1
InChIKeyJTFSCBWSMONXCP-SVZNOHIVSA-N
XLogP3.36
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.36
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

2-(2,4-dimethylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136899302
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
(2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136851962
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 135607119
(2S)-2-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide
CID 842484
(2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide
CID 136670370
ethyl N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamate
CID 135458848
1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 135715701
(2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide
CID 5430531
N'-[(2,3-dimethoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 4270382
(2S)-N-[(2,4-dichlorophenyl)methylideneamino]-2-(2-methoxyanilino)butanamide
CID 999687

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The IUPAC name of (2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide (CID 135832800) is (2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for (2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The canonical SMILES for (2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide is CC[C@@H](Nc1ccc(C)cc1C)C(=O)N/N=C/c1cccc(OC)c1O.
What is the InChIKey of (2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The InChIKey is JTFSCBWSMONXCP-SVZNOHIVSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-5-16(22-17-10-9-13(2)11-14(17)3)20(25)23-21-12-15-7-6-8-18(26-4)19(15)24/h6-12,16,22,24H,5H2,1-4H3,(H,23,25)/b21-12+/t16-/m1/s1.
What are the key properties of (2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
(2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide has a molecular weight of 355.44 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 135832800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).