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

C20H24N4O — CID 111810726

IUPAC2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCCC(=O)N2Cc3ccccc3C2)c1
InChIInChI=1S/C20H24N4O/c1-15-6-4-9-18(12-15)23-20(21)22-11-5-10-19(25)24-13-16-7-2-3-8-17(16)14-24/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H3,21,22,23)
InChIKeyIIJNBDZFJJUIIY-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.04
Rot. Bonds5

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

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine (PubChem CID 111810726) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine
PubChem CID111810726
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCCC(=O)N2Cc3ccccc3C2)c1
InChIInChI=1S/C20H24N4O/c1-15-6-4-9-18(12-15)23-20(21)22-11-5-10-19(25)24-13-16-7-2-3-8-17(16)14-24/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H3,21,22,23)
InChIKeyIIJNBDZFJJUIIY-UHFFFAOYSA-N
XLogP3.04
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.04
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-(4-ethylphenyl)guanidine
CID 111810746
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111810747
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111811097
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111811001
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111810772
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111117792
1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111040229
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine (CID 111810726) is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CCCC(=O)N2Cc3ccccc3C2)c1.
What is the InChIKey of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine?
The InChIKey is IIJNBDZFJJUIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-15-6-4-9-18(12-15)23-20(21)22-11-5-10-19(25)24-13-16-7-2-3-8-17(16)14-24/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H3,21,22,23).
What are the key properties of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine?
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine has a molecular weight of 336.44 g/mol, XLogP of 3.04, 5 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-(3-methylphenyl)guanidine is sourced from PubChem (CID 111810726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).