N'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide

C21H23F2N5O — CID 136600124

IUPACN'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide
SMILESCC(/N=C1\NC(=O)N(CCC/N=C/N)C1c1cccc(F)c1F)c1ccccc1
InChIInChI=1S/C21H23F2N5O/c1-14(15-7-3-2-4-8-15)26-20-19(16-9-5-10-17(22)18(16)23)28(21(29)27-20)12-6-11-25-13-24/h2-5,7-10,13-14,19H,6,11-12H2,1H3,(H2,24,25)(H,26,27,29)
InChIKeyKVWNXXHJOXHDJB-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.57
Rot. Bonds7

About N'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide

N'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide (PubChem CID 136600124) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is N'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide.

Molecular Properties

Compound NameN'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide
PubChem CID136600124
Molecular FormulaC21H23F2N5O
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC NameN'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide
SMILESCC(/N=C1\NC(=O)N(CCC/N=C/N)C1c1cccc(F)c1F)c1ccccc1
InChIInChI=1S/C21H23F2N5O/c1-14(15-7-3-2-4-8-15)26-20-19(16-9-5-10-17(22)18(16)23)28(21(29)27-20)12-6-11-25-13-24/h2-5,7-10,13-14,19H,6,11-12H2,1H3,(H2,24,25)(H,26,27,29)
InChIKeyKVWNXXHJOXHDJB-UHFFFAOYSA-N
XLogP3.57
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide?
The IUPAC name of N'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide (CID 136600124) is N'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide.
What is the SMILES notation for N'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide?
The canonical SMILES for N'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide is CC(/N=C1\NC(=O)N(CCC/N=C/N)C1c1cccc(F)c1F)c1ccccc1.
What is the InChIKey of N'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide?
The InChIKey is KVWNXXHJOXHDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O/c1-14(15-7-3-2-4-8-15)26-20-19(16-9-5-10-17(22)18(16)23)28(21(29)27-20)12-6-11-25-13-24/h2-5,7-10,13-14,19H,6,11-12H2,1H3,(H2,24,25)(H,26,27,29).
What are the key properties of N'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide?
N'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide has a molecular weight of 399.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[5-(2,3-difluorophenyl)-2-oxo-4-(1-phenylethylimino)imidazolidin-1-yl]propyl]methanimidamide is sourced from PubChem (CID 136600124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).