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

C18H28N4O — CID 110947716

IUPAC3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C(\NCC)N1CCc2ccccc2C1
InChIInChI=1S/C18H28N4O/c1-3-11-20-17(23)9-12-21-18(19-4-2)22-13-10-15-7-5-6-8-16(15)14-22/h5-8H,3-4,9-14H2,1-2H3,(H,19,21)(H,20,23)
InChIKeySEXPCOKWHXJWNA-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.93
Rot. Bonds6

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

3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide (PubChem CID 110947716) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide
PubChem CID110947716
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C(\NCC)N1CCc2ccccc2C1
InChIInChI=1S/C18H28N4O/c1-3-11-20-17(23)9-12-21-18(19-4-2)22-13-10-15-7-5-6-8-16(15)14-22/h5-8H,3-4,9-14H2,1-2H3,(H,19,21)(H,20,23)
InChIKeySEXPCOKWHXJWNA-UHFFFAOYSA-N
XLogP1.93
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946548
3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide
CID 109414572
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946975
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946983
N-ethyl-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947645
N-ethyl-N'-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947025
3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-propylpropanamide
CID 111722793
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492302
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947155
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946829

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide?
The IUPAC name of 3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide (CID 110947716) is 3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide is CCCNC(=O)CC/N=C(\NCC)N1CCc2ccccc2C1.
What is the InChIKey of 3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide?
The InChIKey is SEXPCOKWHXJWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-3-11-20-17(23)9-12-21-18(19-4-2)22-13-10-15-7-5-6-8-16(15)14-22/h5-8H,3-4,9-14H2,1-2H3,(H,19,21)(H,20,23).
What are the key properties of 3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide?
3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide has a molecular weight of 316.45 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide is sourced from PubChem (CID 110947716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).