2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine

C20H22F2N4O — CID 111903037

IUPAC2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC(=O)N1CCc2ccccc21
InChIInChI=1S/C20H22F2N4O/c1-2-23-20(24-12-15-11-16(21)7-8-17(15)22)25-13-19(27)26-10-9-14-5-3-4-6-18(14)26/h3-8,11H,2,9-10,12-13H2,1H3,(H2,23,24,25)
InChIKeyAPHDQKIRFKMNGR-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.61
Rot. Bonds5

About 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine

2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine (PubChem CID 111903037) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine
PubChem CID111903037
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC(=O)N1CCc2ccccc21
InChIInChI=1S/C20H22F2N4O/c1-2-23-20(24-12-15-11-16(21)7-8-17(15)22)25-13-19(27)26-10-9-14-5-3-4-6-18(14)26/h3-8,11H,2,9-10,12-13H2,1H3,(H2,23,24,25)
InChIKeyAPHDQKIRFKMNGR-UHFFFAOYSA-N
XLogP2.61
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.61
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'}

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Related Compounds

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394709
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940866
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111264625
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857817
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376490
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,4-difluorobenzamide
CID 29406171
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111902536
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374303
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183036
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111902535
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111902301

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine (CID 111903037) is 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine is CCN/C(=N\Cc1cc(F)ccc1F)NCC(=O)N1CCc2ccccc21.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine?
The InChIKey is APHDQKIRFKMNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-2-23-20(24-12-15-11-16(21)7-8-17(15)22)25-13-19(27)26-10-9-14-5-3-4-6-18(14)26/h3-8,11H,2,9-10,12-13H2,1H3,(H2,23,24,25).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine?
2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine has a molecular weight of 372.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine is sourced from PubChem (CID 111903037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).