N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide

C23H23FN4O3 — CID 50771395

IUPACN-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide
SMILESCOc1cc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(C)c(F)c2)cc(OC)c1
InChIInChI=1S/C23H23FN4O3/c1-15-4-5-17(10-21(15)24)22(29)28-23(26-14-16-6-8-25-9-7-16)27-18-11-19(30-2)13-20(12-18)31-3/h4-13H,14H2,1-3H3,(H2,26,27,28,29)
InChIKeyFDZZGZZVZJLZST-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.94
Rot. Bonds6

About N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide

N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide (PubChem CID 50771395) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide
PubChem CID50771395
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC NameN-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide
SMILESCOc1cc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(C)c(F)c2)cc(OC)c1
InChIInChI=1S/C23H23FN4O3/c1-15-4-5-17(10-21(15)24)22(29)28-23(26-14-16-6-8-25-9-7-16)27-18-11-19(30-2)13-20(12-18)31-3/h4-13H,14H2,1-3H3,(H2,26,27,28,29)
InChIKeyFDZZGZZVZJLZST-UHFFFAOYSA-N
XLogP3.94
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50771285
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297972
4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771172
3,5-dimethoxy-N-[N'-(pyridin-4-ylmethyl)-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]benzamide
CID 50771349
N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297976
3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771443
N-[N-(2-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50771276
N-[N-(2,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50773414
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methoxybenzamide
CID 50773171
3,4-difluoro-N-[N-(3-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773467
3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 46297959

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide (CID 50771395) is N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide is COc1cc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(C)c(F)c2)cc(OC)c1.
What is the InChIKey of N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide?
The InChIKey is FDZZGZZVZJLZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-15-4-5-17(10-21(15)24)22(29)28-23(26-14-16-6-8-25-9-7-16)27-18-11-19(30-2)13-20(12-18)31-3/h4-13H,14H2,1-3H3,(H2,26,27,28,29).
What are the key properties of N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide?
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide has a molecular weight of 422.46 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 50771395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).