N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride

C19H28Cl2N4S — CID 67493358

IUPACN'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCN(C)CCN1CCCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl
InChIInChI=1S/C19H26N4S.2ClH/c1-22(2)11-12-23-10-4-3-6-15-14-16(8-9-17(15)23)21-19(20)18-7-5-13-24-18;;/h5,7-9,13-14H,3-4,6,10-12H2,1-2H3,(H2,20,21);2*1H
InChIKeyZKJFRHZPOHGRIM-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.33
Rot. Bonds5

About N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride

N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 67493358) has the molecular formula C19H28Cl2N4S and a molecular weight of 415.43 g/mol. Its IUPAC name is N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID67493358
Molecular FormulaC19H28Cl2N4S
Molecular Weight415.43 g/mol
Exact Mass414.14
IUPAC NameN'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCN(C)CCN1CCCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl
InChIInChI=1S/C19H26N4S.2ClH/c1-22(2)11-12-23-10-4-3-6-15-14-16(8-9-17(15)23)21-19(20)18-7-5-13-24-18;;/h5,7-9,13-14H,3-4,6,10-12H2,1-2H3,(H2,20,21);2*1H
InChIKeyZKJFRHZPOHGRIM-UHFFFAOYSA-N
XLogP4.33
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.33
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-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride (CID 67493358) is N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride is CN(C)CCN1CCCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl.
What is the InChIKey of N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is ZKJFRHZPOHGRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S.2ClH/c1-22(2)11-12-23-10-4-3-6-15-14-16(8-9-17(15)23)21-19(20)18-7-5-13-24-18;;/h5,7-9,13-14H,3-4,6,10-12H2,1-2H3,(H2,20,21);2*1H.
What are the key properties of N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 415.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 67493358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).