1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide

C19H31IN4O — CID 111558834

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCCC(=O)N1Cc2ccccc2C1.I
InChIInChI=1S/C19H30N4O.HI/c1-4-20-19(22-12-15(2)3)21-11-7-10-18(24)23-13-16-8-5-6-9-17(16)14-23;/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyJBIWIQWCUCORPN-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.14
Rot. Bonds7

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

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111558834) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111558834
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCCC(=O)N1Cc2ccccc2C1.I
InChIInChI=1S/C19H30N4O.HI/c1-4-20-19(22-12-15(2)3)21-11-7-10-18(24)23-13-16-8-5-6-9-17(16)14-23;/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyJBIWIQWCUCORPN-UHFFFAOYSA-N
XLogP3.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.14
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

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111558914
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
CID 111982753
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-propylguanidine
CID 111558665
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]-3-ethyl-2-(2-phenylpropyl)guanidine
CID 111830795
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410616
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111558720
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111559174
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-propan-2-ylguanidine
CID 111827369
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111558906
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111558765
tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111558810

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide (CID 111558834) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)C)NCCCC(=O)N1Cc2ccccc2C1.I.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is JBIWIQWCUCORPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-4-20-19(22-12-15(2)3)21-11-7-10-18(24)23-13-16-8-5-6-9-17(16)14-23;/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 3.14, 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-ethyl-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111558834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).