N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide

C20H20FN3O3 — CID 7275704

IUPACN-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide
SMILESCC[C@H](C)Oc1ccc(/C=N\NC(=O)c2ccc(C#N)cc2F)cc1OC
InChIInChI=1S/C20H20FN3O3/c1-4-13(2)27-18-8-6-15(10-19(18)26-3)12-23-24-20(25)16-7-5-14(11-22)9-17(16)21/h5-10,12-13H,4H2,1-3H3,(H,24,25)/b23-12-/t13-/m0/s1
InChIKeyLMVOLFGGGBYNQW-JFVYAULHSA-N
MW369.40 g/mol
LogP3.65
Rot. Bonds7

About N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide

N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide (PubChem CID 7275704) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide
PubChem CID7275704
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC NameN-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide
SMILESCC[C@H](C)Oc1ccc(/C=N\NC(=O)c2ccc(C#N)cc2F)cc1OC
InChIInChI=1S/C20H20FN3O3/c1-4-13(2)27-18-8-6-15(10-19(18)26-3)12-23-24-20(25)16-7-5-14(11-22)9-17(16)21/h5-10,12-13H,4H2,1-3H3,(H,24,25)/b23-12-/t13-/m0/s1
InChIKeyLMVOLFGGGBYNQW-JFVYAULHSA-N
XLogP3.65
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 6907962
4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide
CID 3953048
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
CID 46804638
(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126015901
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194531
5-chloro-N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 4109085
2,4-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 6036717
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-chlorobenzamide
CID 126384401
(2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
CID 5454916
(2R)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
CID 5454917
N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3252577
2-chloro-N-[(Z)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509304

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide?
The IUPAC name of N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide (CID 7275704) is N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide.
What is the SMILES notation for N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide?
The canonical SMILES for N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide is CC[C@H](C)Oc1ccc(/C=N\NC(=O)c2ccc(C#N)cc2F)cc1OC.
What is the InChIKey of N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide?
The InChIKey is LMVOLFGGGBYNQW-JFVYAULHSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-4-13(2)27-18-8-6-15(10-19(18)26-3)12-23-24-20(25)16-7-5-14(11-22)9-17(16)21/h5-10,12-13H,4H2,1-3H3,(H,24,25)/b23-12-/t13-/m0/s1.
What are the key properties of N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide?
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide has a molecular weight of 369.40 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide is sourced from PubChem (CID 7275704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).