(2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide

C18H19Cl2N3O3 — CID 136670444

IUPAC(2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide
SMILESCC[C@@H](Nc1ccc(Cl)cc1)C(=O)N/N=C\c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C18H19Cl2N3O3/c1-3-15(22-13-6-4-12(19)5-7-13)18(25)23-21-10-11-8-14(20)17(24)16(9-11)26-2/h4-10,15,22,24H,3H2,1-2H3,(H,23,25)/b21-10-/t15-/m1/s1
InChIKeyFVTVFYTWRSWMBY-IZBZYRJBSA-N
MW396.27 g/mol
LogP4.05
Rot. Bonds7

About (2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide

(2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide (PubChem CID 136670444) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is (2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide
PubChem CID136670444
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name(2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide
SMILESCC[C@@H](Nc1ccc(Cl)cc1)C(=O)N/N=C\c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C18H19Cl2N3O3/c1-3-15(22-13-6-4-12(19)5-7-13)18(25)23-21-10-11-8-14(20)17(24)16(9-11)26-2/h4-10,15,22,24H,3H2,1-2H3,(H,23,25)/b21-10-/t15-/m1/s1
InChIKeyFVTVFYTWRSWMBY-IZBZYRJBSA-N
XLogP4.05
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136670500
2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 5103703
(2R)-2-anilino-N-[(3,4-dimethoxyphenyl)methylideneamino]butanamide
CID 770506
2-(4-bromoanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135716436
(2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 136757858
2,4-dichloro-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 137131275
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135533720
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135782039
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 135609327
(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide
CID 136861871
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-chloroanilino)butanamide
CID 4151265
2-(4-chlorophenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136789448

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide?
The IUPAC name of (2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide (CID 136670444) is (2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for (2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide?
The canonical SMILES for (2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide is CC[C@@H](Nc1ccc(Cl)cc1)C(=O)N/N=C\c1cc(Cl)c(O)c(OC)c1.
What is the InChIKey of (2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide?
The InChIKey is FVTVFYTWRSWMBY-IZBZYRJBSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c1-3-15(22-13-6-4-12(19)5-7-13)18(25)23-21-10-11-8-14(20)17(24)16(9-11)26-2/h4-10,15,22,24H,3H2,1-2H3,(H,23,25)/b21-10-/t15-/m1/s1.
What are the key properties of (2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide?
(2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide has a molecular weight of 396.27 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 136670444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).