N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C13H19N5O2 — CID 83031271

IUPACN-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C13H19N5O2/c1-19-10-5-8-3-4-18(13(16)17-12(14)15)7-9(8)6-11(10)20-2/h5-6H,3-4,7H2,1-2H3,(H5,14,15,16,17)
InChIKeyUETDTINHPFLEMD-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.27
Rot. Bonds2

About N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 83031271) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID83031271
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC NameN-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C13H19N5O2/c1-19-10-5-8-3-4-18(13(16)17-12(14)15)7-9(8)6-11(10)20-2/h5-6H,3-4,7H2,1-2H3,(H5,14,15,16,17)
InChIKeyUETDTINHPFLEMD-UHFFFAOYSA-N
XLogP0.27
TPSA109.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.27
H-Bond Donors ≤ 53
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

N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 77053836
cyclopentyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanimine
CID 63178373
N'-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 62360444
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111109687
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-hydroxy-6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 15675506
3-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide;hydrochloride
CID 119955874
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
CID 71898676
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 83031271) is N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide is [H]/N=C(\N=C(N)N)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is UETDTINHPFLEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-19-10-5-8-3-4-18(13(16)17-12(14)15)7-9(8)6-11(10)20-2/h5-6H,3-4,7H2,1-2H3,(H5,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 277.33 g/mol, XLogP of 0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 83031271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).