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

C23H39N5O2 — CID 111268819

IUPACN-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C23H39N5O2/c1-6-24-23(25-16-18(3)27-12-10-26(7-2)11-13-27)28-9-8-19-14-21(29-4)22(30-5)15-20(19)17-28/h14-15,18H,6-13,16-17H2,1-5H3,(H,24,25)
InChIKeyRRPUZGOZYGBCSG-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.05
Rot. Bonds7

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

N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111268819) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111268819
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC NameN-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C23H39N5O2/c1-6-24-23(25-16-18(3)27-12-10-26(7-2)11-13-27)28-9-8-19-14-21(29-4)22(30-5)15-20(19)17-28/h14-15,18H,6-13,16-17H2,1-5H3,(H,24,25)
InChIKeyRRPUZGOZYGBCSG-UHFFFAOYSA-N
XLogP2.05
TPSA52.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.05
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-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269570
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269625
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-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269766
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269203
N-butan-2-yl-3-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]propanamide
CID 111268989
N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269719
N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269480
N-ethyl-6,7-dimethoxy-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269786
N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269822

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111268819) is N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\CC(C)N1CCN(CC)CC1)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is RRPUZGOZYGBCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-6-24-23(25-16-18(3)27-12-10-26(7-2)11-13-27)28-9-8-19-14-21(29-4)22(30-5)15-20(19)17-28/h14-15,18H,6-13,16-17H2,1-5H3,(H,24,25).
What are the key properties of N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 417.60 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111268819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).