2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

C24H33FIN5O2 — CID 111375716

IUPAC2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCOCC1)NCC(Cc1ccc(F)cc1)C(N)=O.I
InChIInChI=1S/C24H32FN5O2.HI/c1-27-24(29-16-21(23(26)31)14-18-6-8-22(25)9-7-18)28-15-19-4-2-3-5-20(19)17-30-10-12-32-13-11-30;/h2-9,21H,10-17H2,1H3,(H2,26,31)(H2,27,28,29);1H
InChIKeyHBSZOHRHHYKOLT-UHFFFAOYSA-N
MW569.46 g/mol
LogP2.29
Rot. Bonds9

About 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111375716) has the molecular formula C24H33FIN5O2 and a molecular weight of 569.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111375716
Molecular FormulaC24H33FIN5O2
Molecular Weight569.46 g/mol
Exact Mass569.17
IUPAC Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCOCC1)NCC(Cc1ccc(F)cc1)C(N)=O.I
InChIInChI=1S/C24H32FN5O2.HI/c1-27-24(29-16-21(23(26)31)14-18-6-8-22(25)9-7-18)28-15-19-4-2-3-5-20(19)17-30-10-12-32-13-11-30;/h2-9,21H,10-17H2,1H3,(H2,26,31)(H2,27,28,29);1H
InChIKeyHBSZOHRHHYKOLT-UHFFFAOYSA-N
XLogP2.29
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.46
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111411972
4-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111374395
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326531
2-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111937836
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111232589
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375015
2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 110959617
2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111198111
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797142
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375481
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111375743

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111375716) is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCc1ccccc1CN1CCOCC1)NCC(Cc1ccc(F)cc1)C(N)=O.I.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is HBSZOHRHHYKOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O2.HI/c1-27-24(29-16-21(23(26)31)14-18-6-8-22(25)9-7-18)28-15-19-4-2-3-5-20(19)17-30-10-12-32-13-11-30;/h2-9,21H,10-17H2,1H3,(H2,26,31)(H2,27,28,29);1H.
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 569.46 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111375716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).