methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C21H33IN4O2 — CID 111254658

IUPACmethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCN1CCc2ccccc2C1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-3-22-21(25-13-9-18(10-14-25)20(26)27-2)23-11-15-24-12-8-17-6-4-5-7-19(17)16-24;/h4-7,18H,3,8-16H2,1-2H3,(H,22,23);1H
InChIKeyIIQGWDTUYHBRIE-UHFFFAOYSA-N
MW500.43 g/mol
LogP2.51
Rot. Bonds5

About methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254658) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254658
Molecular FormulaC21H33IN4O2
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC Namemethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCN1CCc2ccccc2C1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-3-22-21(25-13-9-18(10-14-25)20(26)27-2)23-11-15-24-12-8-17-6-4-5-7-19(17)16-24;/h4-7,18H,3,8-16H2,1-2H3,(H,22,23);1H
InChIKeyIIQGWDTUYHBRIE-UHFFFAOYSA-N
XLogP2.51
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 52.51
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 methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254657
methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252143
methyl 1-[N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254809
ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157882
methyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145273
methyl 1-[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254315
methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252649
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726092
methyl 1-[N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255259
methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314
methyl 1-[N-ethyl-N'-(2-pyrazol-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255305

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254658) is methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCN1CCc2ccccc2C1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is IIQGWDTUYHBRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-3-22-21(25-13-9-18(10-14-25)20(26)27-2)23-11-15-24-12-8-17-6-4-5-7-19(17)16-24;/h4-7,18H,3,8-16H2,1-2H3,(H,22,23);1H.
What are the key properties of methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).