N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C19H25F2N5O2 — CID 111269059

IUPACN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H25F2N5O2/c1-4-22-19(24-11-17-23-6-8-26(17)18(20)21)25-7-5-13-9-15(27-2)16(28-3)10-14(13)12-25/h6,8-10,18H,4-5,7,11-12H2,1-3H3,(H,22,24)
InChIKeyXQKNWLVXPMWDCW-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.82
Rot. Bonds6

About N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111269059) has the molecular formula C19H25F2N5O2 and a molecular weight of 393.44 g/mol. Its IUPAC name is N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111269059
Molecular FormulaC19H25F2N5O2
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC NameN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H25F2N5O2/c1-4-22-19(24-11-17-23-6-8-26(17)18(20)21)25-7-5-13-9-15(27-2)16(28-3)10-14(13)12-25/h6,8-10,18H,4-5,7,11-12H2,1-3H3,(H,22,24)
InChIKeyXQKNWLVXPMWDCW-UHFFFAOYSA-N
XLogP2.82
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290425
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253029
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269203
N-ethyl-6,7-dimethoxy-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269201
N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269994
N-ethyl-6,7-dimethoxy-N'-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269933
N-ethyl-6,7-dimethoxy-N'-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269919
N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269822
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269832
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488584
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744883

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111269059) is N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\Cc1nccn1C(F)F)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is XQKNWLVXPMWDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O2/c1-4-22-19(24-11-17-23-6-8-26(17)18(20)21)25-7-5-13-9-15(27-2)16(28-3)10-14(13)12-25/h6,8-10,18H,4-5,7,11-12H2,1-3H3,(H,22,24).
What are the key properties of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 393.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111269059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).