N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide

C24H32N4O3 — CID 111269573

IUPACN-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CCc1ccc(NC(C)=O)cc1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C24H32N4O3/c1-5-25-24(26-12-10-18-6-8-21(9-7-18)27-17(2)29)28-13-11-19-14-22(30-3)23(31-4)15-20(19)16-28/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,25,26)(H,27,29)
InChIKeyKZFRWISBFCJFIC-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.23
Rot. Bonds7

About N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide

N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide (PubChem CID 111269573) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
PubChem CID111269573
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC NameN-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CCc1ccc(NC(C)=O)cc1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C24H32N4O3/c1-5-25-24(26-12-10-18-6-8-21(9-7-18)27-17(2)29)28-13-11-19-14-22(30-3)23(31-4)15-20(19)16-28/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,25,26)(H,27,29)
InChIKeyKZFRWISBFCJFIC-UHFFFAOYSA-N
XLogP3.23
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-6,7-dimethoxy-N'-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269933
N-[4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110955547
N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269480
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-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111269125
3-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111269484
N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268761
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269719
N-[4-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111154696
N-ethyl-6,7-dimethoxy-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269786

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide (CID 111269573) is N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide is CCN/C(=N\CCc1ccc(NC(C)=O)cc1)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide?
The InChIKey is KZFRWISBFCJFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-5-25-24(26-12-10-18-6-8-21(9-7-18)27-17(2)29)28-13-11-19-14-22(30-3)23(31-4)15-20(19)16-28/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,25,26)(H,27,29).
What are the key properties of N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide has a molecular weight of 424.55 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111269573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).