3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

C22H21FN4O2 — CID 50771201

IUPAC3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCOc1ccc(C)cc1N/C(=N/Cc1ccncc1)NC(=O)c1cccc(F)c1
InChIInChI=1S/C22H21FN4O2/c1-15-6-7-20(29-2)19(12-15)26-22(25-14-16-8-10-24-11-9-16)27-21(28)17-4-3-5-18(23)13-17/h3-13H,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyVPBUROLWRFDJFL-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.94
Rot. Bonds5

About 3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50771201) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
PubChem CID50771201
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCOc1ccc(C)cc1N/C(=N/Cc1ccncc1)NC(=O)c1cccc(F)c1
InChIInChI=1S/C22H21FN4O2/c1-15-6-7-20(29-2)19(12-15)26-22(25-14-16-8-10-24-11-9-16)27-21(28)17-4-3-5-18(23)13-17/h3-13H,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyVPBUROLWRFDJFL-UHFFFAOYSA-N
XLogP3.94
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide
CID 50818526
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]-3-fluorobenzamide
CID 46293156
N-[N-(2-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50771276
3-methyl-N-[N-(2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771336
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
N-[N-(2,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50773414
3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50817479
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
3,4-difluoro-N-[N-(3-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773467
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
3-N-(3-fluorophenyl)-5-N-(2-methoxy-5-methylphenyl)pyridine-3,5-dicarboxamide
CID 109108948
3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818500

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (CID 50771201) is 3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is COc1ccc(C)cc1N/C(=N/Cc1ccncc1)NC(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is VPBUROLWRFDJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-15-6-7-20(29-2)19(12-15)26-22(25-14-16-8-10-24-11-9-16)27-21(28)17-4-3-5-18(23)13-17/h3-13H,14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 392.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50771201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).