2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide

C17H27IN4O — CID 111810791

IUPAC2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCCC(=O)N1Cc2ccccc2C1.I
InChIInChI=1S/C17H26N4O.HI/c1-3-20(4-2)17(18)19-11-7-10-16(22)21-12-14-8-5-6-9-15(14)13-21;/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H2,18,19);1H
InChIKeyQGAQEWVRXQOMDE-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.58
Rot. Bonds6

About 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111810791) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111810791
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCCC(=O)N1Cc2ccccc2C1.I
InChIInChI=1S/C17H26N4O.HI/c1-3-20(4-2)17(18)19-11-7-10-16(22)21-12-14-8-5-6-9-15(14)13-21;/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H2,18,19);1H
InChIKeyQGAQEWVRXQOMDE-UHFFFAOYSA-N
XLogP2.58
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide
CID 111057597
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide
CID 111807203
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine
CID 111810746
1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111117792
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine
CID 111117793
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine
CID 111810778
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-methylpiperidine-1-carboximidamide
CID 111810724
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111558838
2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide
CID 111035010
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111810747

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide (CID 111810791) is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CCCC(=O)N1Cc2ccccc2C1.I.
What is the InChIKey of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is QGAQEWVRXQOMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-3-20(4-2)17(18)19-11-7-10-16(22)21-12-14-8-5-6-9-15(14)13-21;/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H2,18,19);1H.
What are the key properties of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide?
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 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]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111810791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).