N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C17H27N3O — CID 110947648

IUPACN-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCCCOCCN/C(=N\C)N1CCc2ccccc2C1
InChIInChI=1S/C17H27N3O/c1-3-4-12-21-13-10-19-17(18-2)20-11-9-15-7-5-6-8-16(15)14-20/h5-8H,3-4,9-14H2,1-2H3,(H,18,19)
InChIKeyRPXALOXPRGAHLG-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.44
Rot. Bonds6

About N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110947648) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110947648
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCCCOCCN/C(=N\C)N1CCc2ccccc2C1
InChIInChI=1S/C17H27N3O/c1-3-4-12-21-13-10-19-17(18-2)20-11-9-15-7-5-6-8-16(15)14-20/h5-8H,3-4,9-14H2,1-2H3,(H,18,19)
InChIKeyRPXALOXPRGAHLG-UHFFFAOYSA-N
XLogP2.44
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
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-(4-ethoxybutyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946627
N-(3-methoxypropyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947012
N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108506566
ethyl 4-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]butanoate
CID 110946890
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111724061
N-[3-(methanesulfonamido)propyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946804
N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110946707
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946940
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
N'-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946820
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110947648) is N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCCCOCCN/C(=N\C)N1CCc2ccccc2C1.
What is the InChIKey of N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is RPXALOXPRGAHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-4-12-21-13-10-19-17(18-2)20-11-9-15-7-5-6-8-16(15)14-20/h5-8H,3-4,9-14H2,1-2H3,(H,18,19).
What are the key properties of N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 289.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110947648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).