(2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide

C18H20FN3O2 — CID 840598

IUPAC(2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
SMILESCC[C@H](Nc1ccc(OC)cc1)C(=O)NN=Cc1ccccc1F
InChIInChI=1S/C18H20FN3O2/c1-3-17(21-14-8-10-15(24-2)11-9-14)18(23)22-20-12-13-6-4-5-7-16(13)19/h4-12,17,21H,3H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyOCJNPJKIZJLNML-KRWDZBQOSA-N
MW329.38 g/mol
LogP3.18
Rot. Bonds7

About (2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide

(2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide (PubChem CID 840598) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is (2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
PubChem CID840598
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name(2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
SMILESCC[C@H](Nc1ccc(OC)cc1)C(=O)NN=Cc1ccccc1F
InChIInChI=1S/C18H20FN3O2/c1-3-17(21-14-8-10-15(24-2)11-9-14)18(23)22-20-12-13-6-4-5-7-16(13)19/h4-12,17,21H,3H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyOCJNPJKIZJLNML-KRWDZBQOSA-N
XLogP3.18
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[(2-fluorophenyl)methylideneamino]butanamide
CID 3470743
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)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
CID 135764507
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
CID 6989360
(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide
CID 135688422
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
2-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]butanamide
CID 3535801
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135782070
(2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide
CID 135750369

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide?
The IUPAC name of (2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide (CID 840598) is (2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide.
What is the SMILES notation for (2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide?
The canonical SMILES for (2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide is CC[C@H](Nc1ccc(OC)cc1)C(=O)NN=Cc1ccccc1F.
What is the InChIKey of (2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide?
The InChIKey is OCJNPJKIZJLNML-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-3-17(21-14-8-10-15(24-2)11-9-14)18(23)22-20-12-13-6-4-5-7-16(13)19/h4-12,17,21H,3H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide?
(2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide has a molecular weight of 329.38 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide is sourced from PubChem (CID 840598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).