4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide

C22H21FN4O — CID 50818421

IUPAC4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
SMILESCCc1ccc(C(=O)N/C(=N\Cc2ccccn2)Nc2cccc(F)c2)cc1
InChIInChI=1S/C22H21FN4O/c1-2-16-9-11-17(12-10-16)21(28)27-22(25-15-20-7-3-4-13-24-20)26-19-8-5-6-18(23)14-19/h3-14H,2,15H2,1H3,(H2,25,26,27,28)
InChIKeyRHMQURKPYIEIDY-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.18
Rot. Bonds5

About 4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide

4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50818421) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
PubChem CID50818421
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
SMILESCCc1ccc(C(=O)N/C(=N\Cc2ccccn2)Nc2cccc(F)c2)cc1
InChIInChI=1S/C22H21FN4O/c1-2-16-9-11-17(12-10-16)21(28)27-22(25-15-20-7-3-4-13-24-20)26-19-8-5-6-18(23)14-19/h3-14H,2,15H2,1H3,(H2,25,26,27,28)
InChIKeyRHMQURKPYIEIDY-UHFFFAOYSA-N
XLogP4.18
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818156
methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818417
N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
CID 50818276
methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate
CID 50818566
3-methoxy-N-[N-phenyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818075
3-methyl-N-[N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817971
3,4-difluoro-N-[N-(3-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773467
3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 50818366
4-ethyl-N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819647
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50817965
3,4-dimethyl-N-[N-(2-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817762
4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773412

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide (CID 50818421) is 4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide is CCc1ccc(C(=O)N/C(=N\Cc2ccccn2)Nc2cccc(F)c2)cc1.
What is the InChIKey of 4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is RHMQURKPYIEIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-2-16-9-11-17(12-10-16)21(28)27-22(25-15-20-7-3-4-13-24-20)26-19-8-5-6-18(23)14-19/h3-14H,2,15H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide?
4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 376.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50818421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).