2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide

C19H30N4O2 — CID 110048543

IUPAC2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCOc1ccc2c(c1)CCN(/C(=N/CC(=O)N(C)C)NCC)C2
InChIInChI=1S/C19H30N4O2/c1-5-11-25-17-8-7-16-14-23(10-9-15(16)12-17)19(20-6-2)21-13-18(24)22(3)4/h7-8,12H,5-6,9-11,13-14H2,1-4H3,(H,20,21)
InChIKeyKUHICRUFCLWOJH-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.89
Rot. Bonds6

About 2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide

2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110048543) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110048543
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCOc1ccc2c(c1)CCN(/C(=N/CC(=O)N(C)C)NCC)C2
InChIInChI=1S/C19H30N4O2/c1-5-11-25-17-8-7-16-14-23(10-9-15(16)12-17)19(20-6-2)21-13-18(24)22(3)4/h7-8,12H,5-6,9-11,13-14H2,1-4H3,(H,20,21)
InChIKeyKUHICRUFCLWOJH-UHFFFAOYSA-N
XLogP1.89
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.89
H-Bond Donors ≤ 51
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,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110048544
2-amino-1-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 86814768
3-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111269484
2-amino-3-methoxy-1-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
CID 120993189
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492271
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268696
2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 110946582
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
N-methyl-6-(3-methylpentoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 170121464
2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110961763
N-ethyl-6,7-dimethoxy-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269786
N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide
CID 110038095

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide (CID 110048543) is 2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide is CCCOc1ccc2c(c1)CCN(/C(=N/CC(=O)N(C)C)NCC)C2.
What is the InChIKey of 2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is KUHICRUFCLWOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-5-11-25-17-8-7-16-14-23(10-9-15(16)12-17)19(20-6-2)21-13-18(24)22(3)4/h7-8,12H,5-6,9-11,13-14H2,1-4H3,(H,20,21).
What are the key properties of 2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide?
2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 346.48 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110048543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).