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

C19H31IN4O — CID 111810799

IUPAC2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCC(=O)N1Cc2ccccc2C1.I
InChIInChI=1S/C19H30N4O.HI/c1-2-3-4-7-12-21-19(20)22-13-8-11-18(24)23-14-16-9-5-6-10-17(16)15-23;/h5-6,9-10H,2-4,7-8,11-15H2,1H3,(H3,20,21,22);1H
InChIKeyRCWPRGKOMKVWTP-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.41
Rot. Bonds9

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

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide (PubChem CID 111810799) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
PubChem CID111810799
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCC(=O)N1Cc2ccccc2C1.I
InChIInChI=1S/C19H30N4O.HI/c1-2-3-4-7-12-21-19(20)22-13-8-11-18(24)23-14-16-9-5-6-10-17(16)15-23;/h5-6,9-10H,2-4,7-8,11-15H2,1H3,(H3,20,21,22);1H
InChIKeyRCWPRGKOMKVWTP-UHFFFAOYSA-N
XLogP3.41
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.41
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111558838
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
CID 111811089
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-octylguanidine
CID 111098129
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111057599
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine
CID 111057600
1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111117792
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
CID 111558937
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-(4-ethylphenyl)guanidine
CID 111810746
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide
CID 111810791
2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111092108
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-hexylguanidine;hydroiodide?
The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide (CID 111810799) is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide.
What is the SMILES notation for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide?
The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide is CCCCCCN/C(N)=N/CCCC(=O)N1Cc2ccccc2C1.I.
What is the InChIKey of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide?
The InChIKey is RCWPRGKOMKVWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-2-3-4-7-12-21-19(20)22-13-8-11-18(24)23-14-16-9-5-6-10-17(16)15-23;/h5-6,9-10H,2-4,7-8,11-15H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide?
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 3.41, 9 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-hexylguanidine;hydroiodide is sourced from PubChem (CID 111810799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).