[[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate

C22H21FN4O3 — CID 118971151

IUPAC[[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate
SMILESCOc1ccccc1C/N=C(\NOC(C)=O)Nc1cc(-c2ccc(F)cc2)ccn1
InChIInChI=1S/C22H21FN4O3/c1-15(28)30-27-22(25-14-18-5-3-4-6-20(18)29-2)26-21-13-17(11-12-24-21)16-7-9-19(23)10-8-16/h3-13H,14H2,1-2H3,(H2,24,25,26,27)
InChIKeyZYZYOFRBYZZATL-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.93
Rot. Bonds5

About [[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate

[[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate (PubChem CID 118971151) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is [[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate.

Molecular Properties

Compound Name[[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate
PubChem CID118971151
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name[[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate
SMILESCOc1ccccc1C/N=C(\NOC(C)=O)Nc1cc(-c2ccc(F)cc2)ccn1
InChIInChI=1S/C22H21FN4O3/c1-15(28)30-27-22(25-14-18-5-3-4-6-20(18)29-2)26-21-13-17(11-12-24-21)16-7-9-19(23)10-8-16/h3-13H,14H2,1-2H3,(H2,24,25,26,27)
InChIKeyZYZYOFRBYZZATL-UHFFFAOYSA-N
XLogP3.93
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.93
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate
CID 87434462
acetic acid;1-(1H-imidazol-2-yl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 67387494
(2S)-N-[4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-phenylpropanamide
CID 174678732
2-[(2-methoxyphenyl)methyl]-1-pyrimidin-2-ylguanidine
CID 67531074
1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine
CID 67531748
N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111218073
N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-pyridin-4-ylacetamide
CID 53379885
N-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109212097
N-[4-[3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methoxyacetamide
CID 90465171
methyl 4-(4-fluorophenyl)pyridine-2-carboxylate
CID 54226711
2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111216379
N-[4-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-thiophen-2-ylpropanamide
CID 58432610

Frequently Asked Questions

What is the IUPAC name of [[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate?
The IUPAC name of [[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate (CID 118971151) is [[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate.
What is the SMILES notation for [[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate?
The canonical SMILES for [[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate is COc1ccccc1C/N=C(\NOC(C)=O)Nc1cc(-c2ccc(F)cc2)ccn1.
What is the InChIKey of [[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate?
The InChIKey is ZYZYOFRBYZZATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-15(28)30-27-22(25-14-18-5-3-4-6-20(18)29-2)26-21-13-17(11-12-24-21)16-7-9-19(23)10-8-16/h3-13H,14H2,1-2H3,(H2,24,25,26,27).
What are the key properties of [[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate?
[[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate has a molecular weight of 408.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate is sourced from PubChem (CID 118971151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).