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

C17H29IN4 — CID 110964688

IUPAC1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCc2ccccc2C1)NC(C)(C)C.I
InChIInChI=1S/C17H28N4.HI/c1-17(2,3)20-16(18-4)19-10-12-21-11-9-14-7-5-6-8-15(14)13-21;/h5-8H,9-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyKRAHVIRDSZZZBM-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.63
Rot. Bonds3

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

1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110964688) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110964688
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCc2ccccc2C1)NC(C)(C)C.I
InChIInChI=1S/C17H28N4.HI/c1-17(2,3)20-16(18-4)19-10-12-21-11-9-14-7-5-6-8-15(14)13-21;/h5-8H,9-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyKRAHVIRDSZZZBM-UHFFFAOYSA-N
XLogP2.63
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 111869718
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896338
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230424
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194019
1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine
CID 111868268
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 111594897
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933363
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881579
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024556
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111211752
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874697

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110964688) is 1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCN1CCc2ccccc2C1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is KRAHVIRDSZZZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-17(2,3)20-16(18-4)19-10-12-21-11-9-14-7-5-6-8-15(14)13-21;/h5-8H,9-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110964688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).