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

C19H22Cl2FIN4O — CID 111198111

IUPAC2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)cc1Cl)NCC(Cc1ccc(F)cc1)C(N)=O.I
InChIInChI=1S/C19H21Cl2FN4O.HI/c1-24-19(25-10-13-4-5-15(20)9-17(13)21)26-11-14(18(23)27)8-12-2-6-16(22)7-3-12;/h2-7,9,14H,8,10-11H2,1H3,(H2,23,27)(H2,24,25,26);1H
InChIKeyBZPORGKCKWYNPA-UHFFFAOYSA-N
MW539.22 g/mol
LogP3.76
Rot. Bonds7

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

2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (PubChem CID 111198111) has the molecular formula C19H22Cl2FIN4O and a molecular weight of 539.22 g/mol. Its IUPAC name is 2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
PubChem CID111198111
Molecular FormulaC19H22Cl2FIN4O
Molecular Weight539.22 g/mol
Exact Mass538.02
IUPAC Name2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)cc1Cl)NCC(Cc1ccc(F)cc1)C(N)=O.I
InChIInChI=1S/C19H21Cl2FN4O.HI/c1-24-19(25-10-13-4-5-15(20)9-17(13)21)26-11-14(18(23)27)8-12-2-6-16(22)7-3-12;/h2-7,9,14H,8,10-11H2,1H3,(H2,23,27)(H2,24,25,26);1H
InChIKeyBZPORGKCKWYNPA-UHFFFAOYSA-N
XLogP3.76
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.22
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111937836
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111411972
4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111197674
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111375716
2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111677762
2-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111868264
2-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 109430839
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111198153
4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111197443
1-[(2,4-dichlorophenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893037
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326531

Frequently Asked Questions

What is the IUPAC name of 2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The IUPAC name of 2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (CID 111198111) is 2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.
What is the SMILES notation for 2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The canonical SMILES for 2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is C/N=C(/NCc1ccc(Cl)cc1Cl)NCC(Cc1ccc(F)cc1)C(N)=O.I.
What is the InChIKey of 2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The InChIKey is BZPORGKCKWYNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FN4O.HI/c1-24-19(25-10-13-4-5-15(20)9-17(13)21)26-11-14(18(23)27)8-12-2-6-16(22)7-3-12;/h2-7,9,14H,8,10-11H2,1H3,(H2,23,27)(H2,24,25,26);1H.
What are the key properties of 2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide has a molecular weight of 539.22 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is sourced from PubChem (CID 111198111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).