2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine

C18H30N4 — CID 111055439

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCC(C)(C)N1CCc2ccccc2C1)N(C)C
InChIInChI=1S/C18H30N4/c1-18(2,14-19-17(20(3)4)21(5)6)22-12-11-15-9-7-8-10-16(15)13-22/h7-10H,11-14H2,1-6H3
InChIKeyCIGVNCJBZXMVPJ-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.30
Rot. Bonds3

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine (PubChem CID 111055439) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine
PubChem CID111055439
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCC(C)(C)N1CCc2ccccc2C1)N(C)C
InChIInChI=1S/C18H30N4/c1-18(2,14-19-17(20(3)4)21(5)6)22-12-11-15-9-7-8-10-16(15)13-22/h7-10H,11-14H2,1-6H3
InChIKeyCIGVNCJBZXMVPJ-UHFFFAOYSA-N
XLogP2.30
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]guanidine
CID 111055419
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111943991
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191666
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712274
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide;dihydrochloride
CID 119850045
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride
CID 39255650
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea
CID 112840167
1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570438
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111745729
2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline
CID 167068168
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642701
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504846

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine (CID 111055439) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine is CN(C)C(=NCC(C)(C)N1CCc2ccccc2C1)N(C)C.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is CIGVNCJBZXMVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-18(2,14-19-17(20(3)4)21(5)6)22-12-11-15-9-7-8-10-16(15)13-22/h7-10H,11-14H2,1-6H3.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 302.47 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 111055439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).