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

C19H28Cl2N4OS — CID 57341143

IUPACN'-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCN(CCO)CCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl
InChIInChI=1S/C19H26N4OS.2ClH/c1-22(11-12-24)9-10-23-8-2-4-15-14-16(6-7-17(15)23)21-19(20)18-5-3-13-25-18;;/h3,5-7,13-14,24H,2,4,8-12H2,1H3,(H2,20,21);2*1H
InChIKeyHCGWQISCULIRKV-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.31
Rot. Bonds7

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

N'-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 57341143) has the molecular formula C19H28Cl2N4OS and a molecular weight of 431.43 g/mol. Its IUPAC name is N'-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID57341143
Molecular FormulaC19H28Cl2N4OS
Molecular Weight431.43 g/mol
Exact Mass430.14
IUPAC NameN'-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCN(CCO)CCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl
InChIInChI=1S/C19H26N4OS.2ClH/c1-22(11-12-24)9-10-23-8-2-4-15-14-16(6-7-17(15)23)21-19(20)18-5-3-13-25-18;;/h3,5-7,13-14,24H,2,4,8-12H2,1H3,(H2,20,21);2*1H
InChIKeyHCGWQISCULIRKV-UHFFFAOYSA-N
XLogP3.31
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride (CID 57341143) is N'-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride is CN(CCO)CCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl.
What is the InChIKey of N'-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is HCGWQISCULIRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.2ClH/c1-22(11-12-24)9-10-23-8-2-4-15-14-16(6-7-17(15)23)21-19(20)18-5-3-13-25-18;;/h3,5-7,13-14,24H,2,4,8-12H2,1H3,(H2,20,21);2*1H.
What are the key properties of N'-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 431.43 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 57341143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).