1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide

C18H29IN4O — CID 111811099

IUPAC1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCCC(=O)N1CCc2ccccc2C1.I
InChIInChI=1S/C18H28N4O.HI/c1-18(2,3)21-17(19)20-11-6-9-16(23)22-12-10-14-7-4-5-8-15(14)13-22;/h4-5,7-8H,6,9-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyLGVSCMMHQQUVOJ-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.67
Rot. Bonds4

About 1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide

1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide (PubChem CID 111811099) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
PubChem CID111811099
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCCC(=O)N1CCc2ccccc2C1.I
InChIInChI=1S/C18H28N4O.HI/c1-18(2,3)21-17(19)20-11-6-9-16(23)22-12-10-14-7-4-5-8-15(14)13-22;/h4-5,7-8H,6,9-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyLGVSCMMHQQUVOJ-UHFFFAOYSA-N
XLogP2.67
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.67
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-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
CID 111811089
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111811097
N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide
CID 86778447
1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111117792
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
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
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine
CID 111810746
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921116
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
CID 111811082

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide (CID 111811099) is 1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CCCC(=O)N1CCc2ccccc2C1.I.
What is the InChIKey of 1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide?
The InChIKey is LGVSCMMHQQUVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-18(2,3)21-17(19)20-11-6-9-16(23)22-12-10-14-7-4-5-8-15(14)13-22;/h4-5,7-8H,6,9-13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide?
1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide is sourced from PubChem (CID 111811099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).