3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

C18H23FIN5O — CID 111232652

IUPAC3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cccc(C)n1)NCc1ccc(F)cc1.I
InChIInChI=1S/C18H22FN5O.HI/c1-13-4-3-5-16(23-13)24-17(25)10-11-21-18(20-2)22-12-14-6-8-15(19)9-7-14;/h3-9H,10-12H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H
InChIKeyCNHDLTHCTOEXRP-UHFFFAOYSA-N
MW471.32 g/mol
LogP2.84
Rot. Bonds6

About 3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111232652) has the molecular formula C18H23FIN5O and a molecular weight of 471.32 g/mol. Its IUPAC name is 3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111232652
Molecular FormulaC18H23FIN5O
Molecular Weight471.32 g/mol
Exact Mass471.09
IUPAC Name3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cccc(C)n1)NCc1ccc(F)cc1.I
InChIInChI=1S/C18H22FN5O.HI/c1-13-4-3-5-16(23-13)24-17(25)10-11-21-18(20-2)22-12-14-6-8-15(19)9-7-14;/h3-9H,10-12H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H
InChIKeyCNHDLTHCTOEXRP-UHFFFAOYSA-N
XLogP2.84
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 52.84
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

3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111230119
3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111181667
N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111871256
3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111266164
N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111393912
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110983020
3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111890816
3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 109431233
3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111956787
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110983021
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111233083
3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111372980

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111232652) is 3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1cccc(C)n1)NCc1ccc(F)cc1.I.
What is the InChIKey of 3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is CNHDLTHCTOEXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O.HI/c1-13-4-3-5-16(23-13)24-17(25)10-11-21-18(20-2)22-12-14-6-8-15(19)9-7-14;/h3-9H,10-12H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H.
What are the key properties of 3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 471.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111232652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).