2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine

C21H26N4O — CID 111810746

IUPAC2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine
SMILESCCc1ccc(N/C(N)=N/CCCC(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C21H26N4O/c1-2-16-9-11-19(12-10-16)24-21(22)23-13-5-8-20(26)25-14-17-6-3-4-7-18(17)15-25/h3-4,6-7,9-12H,2,5,8,13-15H2,1H3,(H3,22,23,24)
InChIKeyLAVBMRQIJAQODD-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.30
Rot. Bonds6

About 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine (PubChem CID 111810746) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine.

Molecular Properties

Compound Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine
PubChem CID111810746
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine
SMILESCCc1ccc(N/C(N)=N/CCCC(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C21H26N4O/c1-2-16-9-11-19(12-10-16)24-21(22)23-13-5-8-20(26)25-14-17-6-3-4-7-18(17)15-25/h3-4,6-7,9-12H,2,5,8,13-15H2,1H3,(H3,22,23,24)
InChIKeyLAVBMRQIJAQODD-UHFFFAOYSA-N
XLogP3.30
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.30
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

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine
CID 111810778
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine
CID 111810726
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111810747
1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine
CID 111117793
1-(4-ethylphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine
CID 111054657
1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111117792
1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
CID 111098586
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide
CID 111810791
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111810772
1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111811099
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111811097

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine?
The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine (CID 111810746) is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine.
What is the SMILES notation for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine?
The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine is CCc1ccc(N/C(N)=N/CCCC(=O)N2Cc3ccccc3C2)cc1.
What is the InChIKey of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine?
The InChIKey is LAVBMRQIJAQODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-2-16-9-11-19(12-10-16)24-21(22)23-13-5-8-20(26)25-14-17-6-3-4-7-18(17)15-25/h3-4,6-7,9-12H,2,5,8,13-15H2,1H3,(H3,22,23,24).
What are the key properties of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine?
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine has a molecular weight of 350.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine is sourced from PubChem (CID 111810746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).