N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C21H25FIN5O2 — CID 111413785

IUPACN-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)NCc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C21H24FN5O2.HI/c1-23-21(25-14-19(28)26-17-5-2-4-16(22)12-17)24-13-15-7-9-18(10-8-15)27-11-3-6-20(27)29;/h2,4-5,7-10,12H,3,6,11,13-14H2,1H3,(H,26,28)(H2,23,24,25);1H
InChIKeyCDDIOMKMDDKIPB-UHFFFAOYSA-N
MW525.37 g/mol
LogP2.87
Rot. Bonds6

About N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111413785) has the molecular formula C21H25FIN5O2 and a molecular weight of 525.37 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111413785
Molecular FormulaC21H25FIN5O2
Molecular Weight525.37 g/mol
Exact Mass525.10
IUPAC NameN-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)NCc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C21H24FN5O2.HI/c1-23-21(25-14-19(28)26-17-5-2-4-16(22)12-17)24-13-15-7-9-18(10-8-15)27-11-3-6-20(27)29;/h2,4-5,7-10,12H,3,6,11,13-14H2,1H3,(H,26,28)(H2,23,24,25);1H
InChIKeyCDDIOMKMDDKIPB-UHFFFAOYSA-N
XLogP2.87
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.37
LogP ≤ 52.87
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

N-(3-fluorophenyl)-2-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111245387
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111503666
2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111854104
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413064
N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111856848
2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111876178
2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413883
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide
CID 111416777
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413138
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413938
N-[4-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111413531

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111413785) is N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1cccc(F)c1)NCc1ccc(N2CCCC2=O)cc1.I.
What is the InChIKey of N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is CDDIOMKMDDKIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2.HI/c1-23-21(25-14-19(28)26-17-5-2-4-16(22)12-17)24-13-15-7-9-18(10-8-15)27-11-3-6-20(27)29;/h2,4-5,7-10,12H,3,6,11,13-14H2,1H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 525.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111413785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).