methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate

C20H21FN2O2 — CID 126107267

IUPACmethyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)c(C)c1
InChIInChI=1S/C20H21FN2O2/c1-14-11-16(20(24)25-2)6-7-18(14)22-13-15-5-8-19(17(21)12-15)23-9-3-4-10-23/h5-8,11-13H,3-4,9-10H2,1-2H3/b22-13+
InChIKeyXGYNZDXRSAFRME-LPYMAVHISA-N
MW340.40 g/mol
LogP4.27
Rot. Bonds4

About methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate

methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate (PubChem CID 126107267) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate
PubChem CID126107267
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Namemethyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)c(C)c1
InChIInChI=1S/C20H21FN2O2/c1-14-11-16(20(24)25-2)6-7-18(14)22-13-15-5-8-19(17(21)12-15)23-9-3-4-10-23/h5-8,11-13H,3-4,9-10H2,1-2H3/b22-13+
InChIKeyXGYNZDXRSAFRME-LPYMAVHISA-N
XLogP4.27
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate
CID 126107817
N-(2,4-dimethylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine
CID 126075339
methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate
CID 3955104
methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate
CID 137100154
N-(3,4-dimethylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine
CID 126072584
N-(4-fluoro-3-methylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine
CID 126072704
methyl 4-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoate
CID 50866348
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414
methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
CID 50857807
3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide
CID 126072342
N-(4-bromophenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine
CID 126089759
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate (CID 126107267) is methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate is COC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)c(C)c1.
What is the InChIKey of methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate?
The InChIKey is XGYNZDXRSAFRME-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-14-11-16(20(24)25-2)6-7-18(14)22-13-15-5-8-19(17(21)12-15)23-9-3-4-10-23/h5-8,11-13H,3-4,9-10H2,1-2H3/b22-13+.
What are the key properties of methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate?
methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate has a molecular weight of 340.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate is sourced from PubChem (CID 126107267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).