2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide

C23H28FIN4O — CID 111263796

IUPAC2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C23H27FN4O.HI/c1-26-23(28-13-11-19(12-14-28)18-5-3-2-4-6-18)27-16-20(22(25)29)15-17-7-9-21(24)10-8-17;/h2-11,20H,12-16H2,1H3,(H2,25,29)(H,26,27);1H
InChIKeyXAHSTIFNILBNSW-UHFFFAOYSA-N
MW522.41 g/mol
LogP3.45
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide

2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide (PubChem CID 111263796) has the molecular formula C23H28FIN4O and a molecular weight of 522.41 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
PubChem CID111263796
Molecular FormulaC23H28FIN4O
Molecular Weight522.41 g/mol
Exact Mass522.13
IUPAC Name2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C23H27FN4O.HI/c1-26-23(28-13-11-19(12-14-28)18-5-3-2-4-6-18)27-16-20(22(25)29)15-17-7-9-21(24)10-8-17;/h2-11,20H,12-16H2,1H3,(H2,25,29)(H,26,27);1H
InChIKeyXAHSTIFNILBNSW-UHFFFAOYSA-N
XLogP3.45
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
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-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 109415058
2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 110959617
2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 109443314
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326531
2-[(4-fluorophenyl)methyl]-3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111736382
2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 109486161
N-methyl-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119131233
2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111290887
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111375716
2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 110950611
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263106
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111411972

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide (CID 111263796) is 2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CC=C(c2ccccc2)CC1.I.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide?
The InChIKey is XAHSTIFNILBNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O.HI/c1-26-23(28-13-11-19(12-14-28)18-5-3-2-4-6-18)27-16-20(22(25)29)15-17-7-9-21(24)10-8-17;/h2-11,20H,12-16H2,1H3,(H2,25,29)(H,26,27);1H.
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide?
2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide has a molecular weight of 522.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111263796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).