N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide

C20H25FN4O2 — CID 111876095

IUPACN-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1ccc(OC)c(NC(C)=O)c1
InChIInChI=1S/C20H25FN4O2/c1-4-22-20(23-12-15-6-5-7-17(21)10-15)24-13-16-8-9-19(27-3)18(11-16)25-14(2)26/h5-11H,4,12-13H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyGATUVALVLBZZPY-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.05
Rot. Bonds7

About N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide

N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide (PubChem CID 111876095) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
PubChem CID111876095
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC NameN-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1ccc(OC)c(NC(C)=O)c1
InChIInChI=1S/C20H25FN4O2/c1-4-22-20(23-12-15-6-5-7-17(21)10-15)24-13-16-8-9-19(27-3)18(11-16)25-14(2)26/h5-11H,4,12-13H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyGATUVALVLBZZPY-UHFFFAOYSA-N
XLogP3.05
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.05
H-Bond Donors ≤ 53
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

N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111899734
methyl 5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111876996
N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111636780
1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899720
N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111556363
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111201650
N-[5-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111523967
N-[5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111231056
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111876130
N-[5-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111852924

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide (CID 111876095) is N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide is CCN/C(=N\Cc1cccc(F)c1)NCc1ccc(OC)c(NC(C)=O)c1.
What is the InChIKey of N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The InChIKey is GATUVALVLBZZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-4-22-20(23-12-15-6-5-7-17(21)10-15)24-13-16-8-9-19(27-3)18(11-16)25-14(2)26/h5-11H,4,12-13H2,1-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide has a molecular weight of 372.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 111876095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).