ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

C21H34IN5O2 — CID 111162829

IUPACethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N\C)NCC(C)N2CCc3ccccc3C2)CC1.I
InChIInChI=1S/C21H33N5O2.HI/c1-4-28-21(27)25-13-11-24(12-14-25)20(22-3)23-15-17(2)26-10-9-18-7-5-6-8-19(18)16-26;/h5-8,17H,4,9-16H2,1-3H3,(H,22,23);1H
InChIKeyYKHSEUARJWCBNC-UHFFFAOYSA-N
MW515.44 g/mol
LogP2.40
Rot. Bonds4

About ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111162829) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111162829
Molecular FormulaC21H34IN5O2
Molecular Weight515.44 g/mol
Exact Mass515.18
IUPAC Nameethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N\C)NCC(C)N2CCc3ccccc3C2)CC1.I
InChIInChI=1S/C21H33N5O2.HI/c1-4-28-21(27)25-13-11-24(12-14-25)20(22-3)23-15-17(2)26-10-9-18-7-5-6-8-19(18)16-26;/h5-8,17H,4,9-16H2,1-3H3,(H,22,23);1H
InChIKeyYKHSEUARJWCBNC-UHFFFAOYSA-N
XLogP2.40
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164307
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162860
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164176
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219158
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164177
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163368
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895485
ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164208
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726338
ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156252
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111162829) is ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N\C)NCC(C)N2CCc3ccccc3C2)CC1.I.
What is the InChIKey of ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is YKHSEUARJWCBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-4-28-21(27)25-13-11-24(12-14-25)20(22-3)23-15-17(2)26-10-9-18-7-5-6-8-19(18)16-26;/h5-8,17H,4,9-16H2,1-3H3,(H,22,23);1H.
What are the key properties of ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111162829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).