N-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide

C20H19FN2O4 — CID 87415211

IUPACN-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide
SMILESCCOc1cc(CNC(=O)c2ccccc2C=O)c(C#N)c(F)c1OCC
InChIInChI=1S/C20H19FN2O4/c1-3-26-17-9-14(16(10-22)18(21)19(17)27-4-2)11-23-20(25)15-8-6-5-7-13(15)12-24/h5-9,12H,3-4,11H2,1-2H3,(H,23,25)
InChIKeyPDGIFKOVZJSVBH-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.24
Rot. Bonds8

About N-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide

N-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide (PubChem CID 87415211) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is N-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide.

Molecular Properties

Compound NameN-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide
PubChem CID87415211
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC NameN-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide
SMILESCCOc1cc(CNC(=O)c2ccccc2C=O)c(C#N)c(F)c1OCC
InChIInChI=1S/C20H19FN2O4/c1-3-26-17-9-14(16(10-22)18(21)19(17)27-4-2)11-23-20(25)15-8-6-5-7-13(15)12-24/h5-9,12H,3-4,11H2,1-2H3,(H,23,25)
InChIKeyPDGIFKOVZJSVBH-UHFFFAOYSA-N
XLogP3.24
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethoxy-2-fluoro-6-formylbenzonitrile
CID 23093710
N-[(2-ethoxyphenyl)methyl]-2,5-difluorobenzamide
CID 71822129
4-chloro-N-[(2-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 94472484
2-amino-N-[(2-ethoxyphenyl)methyl]benzamide
CID 134085720
3-formyl-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 142955446
N-(2-cyanophenyl)-3,4,5-triethoxybenzamide
CID 3256014
N-[2-(4-cyanophenyl)ethyl]-2-formylbenzamide
CID 160631823
2-amino-N-[(3-ethoxy-2-fluorophenyl)methyl]pyridine-3-carboxamide
CID 66843496
N-[(2,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 46590246
N-[(2-ethoxyphenyl)methyl]-2-ethylsulfanylbenzamide
CID 53285872
2-ethoxy-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 27847921
1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869935

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide?
The IUPAC name of N-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide (CID 87415211) is N-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide.
What is the SMILES notation for N-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide?
The canonical SMILES for N-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide is CCOc1cc(CNC(=O)c2ccccc2C=O)c(C#N)c(F)c1OCC.
What is the InChIKey of N-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide?
The InChIKey is PDGIFKOVZJSVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-3-26-17-9-14(16(10-22)18(21)19(17)27-4-2)11-23-20(25)15-8-6-5-7-13(15)12-24/h5-9,12H,3-4,11H2,1-2H3,(H,23,25).
What are the key properties of N-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide?
N-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide has a molecular weight of 370.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyano-4,5-diethoxy-3-fluorophenyl)methyl]-2-formylbenzamide is sourced from PubChem (CID 87415211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).