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

C21H30Cl2N4S — CID 90664608

IUPACN'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\c1ccc2c(c1)CCCCN2CCN1CCCC1)c1cccs1
InChIInChI=1S/C21H28N4S.2ClH/c22-21(20-7-5-15-26-20)23-18-8-9-19-17(16-18)6-1-2-12-25(19)14-13-24-10-3-4-11-24;;/h5,7-9,15-16H,1-4,6,10-14H2,(H2,22,23);2*1H
InChIKeyIBWQPKCINVXCQS-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.87
Rot. Bonds5

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

N'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 90664608) has the molecular formula C21H30Cl2N4S and a molecular weight of 441.47 g/mol. Its IUPAC name is N'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID90664608
Molecular FormulaC21H30Cl2N4S
Molecular Weight441.47 g/mol
Exact Mass440.16
IUPAC NameN'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\c1ccc2c(c1)CCCCN2CCN1CCCC1)c1cccs1
InChIInChI=1S/C21H28N4S.2ClH/c22-21(20-7-5-15-26-20)23-18-8-9-19-17(16-18)6-1-2-12-25(19)14-13-24-10-3-4-11-24;;/h5,7-9,15-16H,1-4,6,10-14H2,(H2,22,23);2*1H
InChIKeyIBWQPKCINVXCQS-UHFFFAOYSA-N
XLogP4.87
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.87
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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Related Compounds

N'-(1-piperidin-4-yl-2,3-dihydroindol-5-yl)thiophene-2-carboximidamide
CID 25014630
N'-[1-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide
CID 25015647
N'-[1-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 57341144
N-(1-(Pyrrolidin-3-yl)-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide dihydrochloride
CID 57341336
N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide dihydrochloride
CID 67492912
N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
CID 67493358
N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 53387025
N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 53392451
N'-[1-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 57341142
N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 57341332
N'-[1-[2-(ethylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 57341333
N'-[1-[2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 57341334

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride (CID 90664608) is N'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride is Cl.Cl.N/C(=N\c1ccc2c(c1)CCCCN2CCN1CCCC1)c1cccs1.
What is the InChIKey of N'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is IBWQPKCINVXCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4S.2ClH/c22-21(20-7-5-15-26-20)23-18-8-9-19-17(16-18)6-1-2-12-25(19)14-13-24-10-3-4-11-24;;/h5,7-9,15-16H,1-4,6,10-14H2,(H2,22,23);2*1H.
What are the key properties of N'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 441.47 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 90664608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).