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

C19H25FIN5O — CID 111231892

IUPAC2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CCc1ccccn1)NCc1ccc(F)cc1.I
InChIInChI=1S/C19H24FN5O.HI/c1-21-19(23-13-15-6-8-16(20)9-7-15)24-14-18(26)25(2)12-10-17-5-3-4-11-22-17;/h3-9,11H,10,12-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyNAJCUNQBGUHDBX-UHFFFAOYSA-N
MW485.35 g/mol
LogP2.20
Rot. Bonds7

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

2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (PubChem CID 111231892) has the molecular formula C19H25FIN5O and a molecular weight of 485.35 g/mol. Its IUPAC name is 2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
PubChem CID111231892
Molecular FormulaC19H25FIN5O
Molecular Weight485.35 g/mol
Exact Mass485.11
IUPAC Name2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CCc1ccccn1)NCc1ccc(F)cc1.I
InChIInChI=1S/C19H24FN5O.HI/c1-21-19(23-13-15-6-8-16(20)9-7-15)24-14-18(26)25(2)12-10-17-5-3-4-11-22-17;/h3-9,11H,10,12-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyNAJCUNQBGUHDBX-UHFFFAOYSA-N
XLogP2.20
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

N-methyl-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111411763
2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111175311
1-[(4-fluorophenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969505
N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111847873
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110978478
N-methyl-2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111345708
N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111130037
2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111648825
N-methyl-2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111954287
N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111850868
2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111683817
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 110978479

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (CID 111231892) is 2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)N(C)CCc1ccccn1)NCc1ccc(F)cc1.I.
What is the InChIKey of 2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The InChIKey is NAJCUNQBGUHDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O.HI/c1-21-19(23-13-15-6-8-16(20)9-7-15)24-14-18(26)25(2)12-10-17-5-3-4-11-22-17;/h3-9,11H,10,12-14H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide has a molecular weight of 485.35 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111231892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).