N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C21H30IN5 — CID 110947287

IUPACN-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)N1CCc2ccccc2C1.I
InChIInChI=1S/C21H29N5.HI/c1-2-22-21(26-16-12-18-9-3-4-10-19(18)17-26)25-15-8-7-14-24-20-11-5-6-13-23-20;/h3-6,9-11,13H,2,7-8,12,14-17H2,1H3,(H,22,25)(H,23,24);1H
InChIKeyVGAXDUMBUFYNAA-UHFFFAOYSA-N
MW479.41 g/mol
LogP3.92
Rot. Bonds7

About N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110947287) has the molecular formula C21H30IN5 and a molecular weight of 479.41 g/mol. Its IUPAC name is N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID110947287
Molecular FormulaC21H30IN5
Molecular Weight479.41 g/mol
Exact Mass479.15
IUPAC NameN-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)N1CCc2ccccc2C1.I
InChIInChI=1S/C21H29N5.HI/c1-2-22-21(26-16-12-18-9-3-4-10-19(18)17-26)25-15-8-7-14-24-20-11-5-6-13-23-20;/h3-6,9-11,13H,2,7-8,12,14-17H2,1H3,(H,22,25)(H,23,24);1H
InChIKeyVGAXDUMBUFYNAA-UHFFFAOYSA-N
XLogP3.92
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111219166
N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738921
N-ethyl-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947645
methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252134
N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492302
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946983
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947155
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946829
N-ethyl-N'-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947025
N-ethyl-2-(2-methylphenyl)-N'-[4-(pyridin-2-ylamino)butyl]morpholine-4-carboximidamide
CID 109481543
N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947618

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110947287) is N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCN/C(=N\CCCCNc1ccccn1)N1CCc2ccccc2C1.I.
What is the InChIKey of N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is VGAXDUMBUFYNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5.HI/c1-2-22-21(26-16-12-18-9-3-4-10-19(18)17-26)25-15-8-7-14-24-20-11-5-6-13-23-20;/h3-6,9-11,13H,2,7-8,12,14-17H2,1H3,(H,22,25)(H,23,24);1H.
What are the key properties of N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 479.41 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110947287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).