3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide

C22H21FN4O2 — CID 50771285

IUPAC3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide
SMILESCOc1ccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C22H21FN4O2/c1-15-3-4-17(13-20(15)23)21(28)27-22(25-14-16-9-11-24-12-10-16)26-18-5-7-19(29-2)8-6-18/h3-13H,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyISGNXCGWGJWCGB-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.94
Rot. Bonds5

About 3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide

3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide (PubChem CID 50771285) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide
PubChem CID50771285
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide
SMILESCOc1ccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C22H21FN4O2/c1-15-3-4-17(13-20(15)23)21(28)27-22(25-14-16-9-11-24-12-10-16)26-18-5-7-19(29-2)8-6-18/h3-13H,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyISGNXCGWGJWCGB-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-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide
CID 50771395
N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methoxybenzamide
CID 50773171
3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771443
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297972
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 94072599
3,4-difluoro-N-[N-(3-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773467
3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817379
N-[N-(2-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50771276
4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771172
4-tert-butyl-N-[N-(4-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771217
4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773412

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide?
The IUPAC name of 3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide (CID 50771285) is 3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide is COc1ccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(C)c(F)c2)cc1.
What is the InChIKey of 3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide?
The InChIKey is ISGNXCGWGJWCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-15-3-4-17(13-20(15)23)21(28)27-22(25-14-16-9-11-24-12-10-16)26-18-5-7-19(29-2)8-6-18/h3-13H,14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide?
3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide 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-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 50771285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).