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

C17H27IN4O — CID 111811089

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCCC(=O)N1CCc2ccccc2C1.I
InChIInChI=1S/C17H26N4O.HI/c1-2-10-19-17(18)20-11-5-8-16(22)21-12-9-14-6-3-4-7-15(14)13-21;/h3-4,6-7H,2,5,8-13H2,1H3,(H3,18,19,20);1H
InChIKeyFMDVLZVQDVRAMT-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.28
Rot. Bonds6

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide (PubChem CID 111811089) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
PubChem CID111811089
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCCC(=O)N1CCc2ccccc2C1.I
InChIInChI=1S/C17H26N4O.HI/c1-2-10-19-17(18)20-11-5-8-16(22)21-12-9-14-6-3-4-7-15(14)13-21;/h3-4,6-7H,2,5,8-13H2,1H3,(H3,18,19,20);1H
InChIKeyFMDVLZVQDVRAMT-UHFFFAOYSA-N
XLogP2.28
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.28
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-(2-methylprop-2-enyl)guanidine
CID 111811082
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-octylguanidine
CID 111098129
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111811099
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
CID 111558937
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-propylguanidine
CID 111558665
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111057599
ethyl 4-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]butanoate
CID 110946890
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine
CID 111057600
N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide
CID 86778447
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474626
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111825929

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide (CID 111811089) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide is CCC/N=C(\N)NCCCC(=O)N1CCc2ccccc2C1.I.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide?
The InChIKey is FMDVLZVQDVRAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-2-10-19-17(18)20-11-5-8-16(22)21-12-9-14-6-3-4-7-15(14)13-21;/h3-4,6-7H,2,5,8-13H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide is sourced from PubChem (CID 111811089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).