N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C25H36N4 — CID 134091999

IUPACN'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCc1cc(C)c(N/C(=N/CCCCCCN)N2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C25H36N4/c1-19-16-20(2)24(21(3)17-19)28-25(27-14-9-5-4-8-13-26)29-15-12-22-10-6-7-11-23(22)18-29/h6-7,10-11,16-17H,4-5,8-9,12-15,18,26H2,1-3H3,(H,27,28)
InChIKeyPEGJOHVVYUWESN-UHFFFAOYSA-N
MW392.59 g/mol
LogP4.96
Rot. Bonds7

About N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 134091999) has the molecular formula C25H36N4 and a molecular weight of 392.59 g/mol. Its IUPAC name is N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID134091999
Molecular FormulaC25H36N4
Molecular Weight392.59 g/mol
Exact Mass392.29
IUPAC NameN'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCc1cc(C)c(N/C(=N/CCCCCCN)N2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C25H36N4/c1-19-16-20(2)24(21(3)17-19)28-25(27-14-9-5-4-8-13-26)29-15-12-22-10-6-7-11-23(22)18-29/h6-7,10-11,16-17H,4-5,8-9,12-15,18,26H2,1-3H3,(H,27,28)
InChIKeyPEGJOHVVYUWESN-UHFFFAOYSA-N
XLogP4.96
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.96
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'}

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Related Compounds

N'-(6-aminohexyl)-4-methyl-N-(2,4,6-trimethylphenyl)piperazine-1-carboximidamide
CID 134091997
N-amino-N'-propyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 116512846
N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134099407
N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948145
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946829
N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492302
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947155
N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947618
2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173
N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134111550
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946983
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687

Frequently Asked Questions

What is the IUPAC name of N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 134091999) is N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is Cc1cc(C)c(N/C(=N/CCCCCCN)N2CCc3ccccc3C2)c(C)c1.
What is the InChIKey of N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is PEGJOHVVYUWESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4/c1-19-16-20(2)24(21(3)17-19)28-25(27-14-9-5-4-8-13-26)29-15-12-22-10-6-7-11-23(22)18-29/h6-7,10-11,16-17H,4-5,8-9,12-15,18,26H2,1-3H3,(H,27,28).
What are the key properties of N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 392.59 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 134091999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).