2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide

C18H20ClN3O3 — CID 5103703

IUPAC2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
SMILESCCC(Nc1cccc(Cl)c1)C(=O)NN=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C18H20ClN3O3/c1-3-15(21-14-6-4-5-13(19)10-14)18(24)22-20-11-12-7-8-16(23)17(9-12)25-2/h4-11,15,21,23H,3H2,1-2H3,(H,22,24)
InChIKeyULMQQYKIULVVRK-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.39
Rot. Bonds7

About 2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide

2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide (PubChem CID 5103703) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
PubChem CID5103703
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
SMILESCCC(Nc1cccc(Cl)c1)C(=O)NN=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C18H20ClN3O3/c1-3-15(21-14-6-4-5-13(19)10-14)18(24)22-20-11-12-7-8-16(23)17(9-12)25-2/h4-11,15,21,23H,3H2,1-2H3,(H,22,24)
InChIKeyULMQQYKIULVVRK-UHFFFAOYSA-N
XLogP3.39
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.39
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

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
(2R)-2-anilino-N-[(3,4-dimethoxyphenyl)methylideneamino]butanamide
CID 770506
N-(3-chlorophenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 3102361
(2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide
CID 136670444
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137172631
4-[(E)-[(3-chlorophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135576630
N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-3-methoxybenzamide
CID 71537752
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 135679569
1-(4-chlorophenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 682276
(2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705964
(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136757836

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The IUPAC name of 2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide (CID 5103703) is 2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The canonical SMILES for 2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide is CCC(Nc1cccc(Cl)c1)C(=O)NN=Cc1ccc(O)c(OC)c1.
What is the InChIKey of 2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The InChIKey is ULMQQYKIULVVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-3-15(21-14-6-4-5-13(19)10-14)18(24)22-20-11-12-7-8-16(23)17(9-12)25-2/h4-11,15,21,23H,3H2,1-2H3,(H,22,24).
What are the key properties of 2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide has a molecular weight of 361.83 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 5103703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).