2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine

C21H28N4O — CID 111056121

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine
SMILESCCC(C/N=C(\N)Nc1ccccc1OC)N1CCc2ccccc2C1
InChIInChI=1S/C21H28N4O/c1-3-18(25-13-12-16-8-4-5-9-17(16)15-25)14-23-21(22)24-19-10-6-7-11-20(19)26-2/h4-11,18H,3,12-15H2,1-2H3,(H3,22,23,24)
InChIKeyQNHGFYIOUQXHTL-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.26
Rot. Bonds6

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine (PubChem CID 111056121) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine
PubChem CID111056121
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine
SMILESCCC(C/N=C(\N)Nc1ccccc1OC)N1CCc2ccccc2C1
InChIInChI=1S/C21H28N4O/c1-3-18(25-13-12-16-8-4-5-9-17(16)15-25)14-23-21(22)24-19-10-6-7-11-20(19)26-2/h4-11,18H,3,12-15H2,1-2H3,(H3,22,23,24)
InChIKeyQNHGFYIOUQXHTL-UHFFFAOYSA-N
XLogP3.26
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111056240
1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide
CID 110919848
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111067352
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111067307
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide
CID 111056157
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111088824
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110926321
1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine
CID 99853931
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
2-(2-ethylhexyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111022489
1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine
CID 111067324
1-(2-methoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111096007

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine (CID 111056121) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine is CCC(C/N=C(\N)Nc1ccccc1OC)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine?
The InChIKey is QNHGFYIOUQXHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-3-18(25-13-12-16-8-4-5-9-17(16)15-25)14-23-21(22)24-19-10-6-7-11-20(19)26-2/h4-11,18H,3,12-15H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine has a molecular weight of 352.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine is sourced from PubChem (CID 111056121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).