(2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide

C18H21N3O4 — CID 135764507

IUPAC(2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
SMILESCC[C@@H](Nc1ccc(OC)cc1)C(=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C18H21N3O4/c1-3-16(20-13-5-8-15(25-2)9-6-13)18(24)21-19-11-12-4-7-14(22)10-17(12)23/h4-11,16,20,22-23H,3H2,1-2H3,(H,21,24)/b19-11+/t16-/m1/s1
InChIKeyXTMFHUIXCKOGLQ-YDDPGSGASA-N
MW343.38 g/mol
LogP2.45
Rot. Bonds7

About (2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide

(2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide (PubChem CID 135764507) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
PubChem CID135764507
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
SMILESCC[C@@H](Nc1ccc(OC)cc1)C(=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C18H21N3O4/c1-3-16(20-13-5-8-15(25-2)9-6-13)18(24)21-19-11-12-4-7-14(22)10-17(12)23/h4-11,16,20,22-23H,3H2,1-2H3,(H,21,24)/b19-11+/t16-/m1/s1
InChIKeyXTMFHUIXCKOGLQ-YDDPGSGASA-N
XLogP2.45
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

(2R)-2-anilino-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135764356
2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135614393
(2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
CID 840598
(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
CID 6989360
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)acetamide
CID 767055
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136778476
N-(1H-indol-3-ylmethylideneamino)-2-(4-methoxyanilino)butanamide
CID 4167340
(2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide
CID 136887190
(2R)-2-(4-ethoxyanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]butanamide
CID 135850820
2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]butanamide
CID 135782084
(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide
CID 135688422

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide?
The IUPAC name of (2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide (CID 135764507) is (2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide.
What is the SMILES notation for (2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide?
The canonical SMILES for (2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide is CC[C@@H](Nc1ccc(OC)cc1)C(=O)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of (2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide?
The InChIKey is XTMFHUIXCKOGLQ-YDDPGSGASA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-16(20-13-5-8-15(25-2)9-6-13)18(24)21-19-11-12-4-7-14(22)10-17(12)23/h4-11,16,20,22-23H,3H2,1-2H3,(H,21,24)/b19-11+/t16-/m1/s1.
What are the key properties of (2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide?
(2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide has a molecular weight of 343.38 g/mol, XLogP of 2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide is sourced from PubChem (CID 135764507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).