N'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride

C20H30Cl2N4S — CID 90664722

IUPACN'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCCN(CC)CCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl
InChIInChI=1S/C20H28N4S.2ClH/c1-3-23(4-2)12-13-24-11-5-7-16-15-17(9-10-18(16)24)22-20(21)19-8-6-14-25-19;;/h6,8-10,14-15H,3-5,7,11-13H2,1-2H3,(H2,21,22);2*1H
InChIKeyVGEIYSOJXISZPU-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.72
Rot. Bonds7

About N'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride

N'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 90664722) has the molecular formula C20H30Cl2N4S and a molecular weight of 429.46 g/mol. Its IUPAC name is N'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID90664722
Molecular FormulaC20H30Cl2N4S
Molecular Weight429.46 g/mol
Exact Mass428.16
IUPAC NameN'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCCN(CC)CCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl
InChIInChI=1S/C20H28N4S.2ClH/c1-3-23(4-2)12-13-24-11-5-7-16-15-17(9-10-18(16)24)22-20(21)19-8-6-14-25-19;;/h6,8-10,14-15H,3-5,7,11-13H2,1-2H3,(H2,21,22);2*1H
InChIKeyVGEIYSOJXISZPU-UHFFFAOYSA-N
XLogP4.72
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride (CID 90664722) is N'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride is CCN(CC)CCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl.
What is the InChIKey of N'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is VGEIYSOJXISZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S.2ClH/c1-3-23(4-2)12-13-24-11-5-7-16-15-17(9-10-18(16)24)22-20(21)19-8-6-14-25-19;;/h6,8-10,14-15H,3-5,7,11-13H2,1-2H3,(H2,21,22);2*1H.
What are the key properties of N'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 429.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 90664722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).