2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

C19H24FIN4O2 — CID 111265662

IUPAC2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)NCc1ccc(OC)cc1)NCc1ccccc1F.I
InChIInChI=1S/C19H23FN4O2.HI/c1-21-19(23-12-15-5-3-4-6-17(15)20)24-13-18(25)22-11-14-7-9-16(26-2)10-8-14;/h3-10H,11-13H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyPOQCSHDAYXLMFD-UHFFFAOYSA-N
MW486.33 g/mol
LogP2.43
Rot. Bonds7

About 2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 111265662) has the molecular formula C19H24FIN4O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is 2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID111265662
Molecular FormulaC19H24FIN4O2
Molecular Weight486.33 g/mol
Exact Mass486.09
IUPAC Name2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)NCc1ccc(OC)cc1)NCc1ccccc1F.I
InChIInChI=1S/C19H23FN4O2.HI/c1-21-19(23-12-15-5-3-4-6-17(15)20)24-13-18(25)22-11-14-7-9-16(26-2)10-8-14;/h3-10H,11-13H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyPOQCSHDAYXLMFD-UHFFFAOYSA-N
XLogP2.43
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 52.43
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181261
2-(2-fluorophenyl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]acetamide
CID 48502002
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111850914
N-benzyl-2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111169651
2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111882831
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111264771
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide
CID 111418101
N-benzyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111250667
N-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109020684
2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111869260
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111789171
2-fluoro-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]benzamide
CID 9165878

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 111265662) is 2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is C/N=C(/NCC(=O)NCc1ccc(OC)cc1)NCc1ccccc1F.I.
What is the InChIKey of 2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is POQCSHDAYXLMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2.HI/c1-21-19(23-12-15-5-3-4-6-17(15)20)24-13-18(25)22-11-14-7-9-16(26-2)10-8-14;/h3-10H,11-13H2,1-2H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of 2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 486.33 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 111265662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).