1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine

C22H27FN4O — CID 111559094

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCCc1cccc(F)c1
InChIInChI=1S/C22H27FN4O/c1-24-22(26-13-11-17-6-4-9-20(23)14-17)25-12-5-10-21(28)27-15-18-7-2-3-8-19(18)16-27/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H2,24,25,26)
InChIKeyXNIVADLTVBGRGJ-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.86
Rot. Bonds7

About 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111559094) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111559094
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCCc1cccc(F)c1
InChIInChI=1S/C22H27FN4O/c1-24-22(26-13-11-17-6-4-9-20(23)14-17)25-12-5-10-21(28)27-15-18-7-2-3-8-19(18)16-27/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H2,24,25,26)
InChIKeyXNIVADLTVBGRGJ-UHFFFAOYSA-N
XLogP2.86
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111558711
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111396263
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111396262
N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(3-fluorophenyl)acetamide
CID 56787217
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111559159
ethyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111394757
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111395525
ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111396415
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111558720
cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111832021
1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394951
1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111559108

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (CID 111559094) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCCc1cccc(F)c1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is XNIVADLTVBGRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-24-22(26-13-11-17-6-4-9-20(23)14-17)25-12-5-10-21(28)27-15-18-7-2-3-8-19(18)16-27/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 382.48 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111559094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).