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

C24H38N4O2 — CID 111155336

IUPACethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(CC)N1CCc2ccccc2C1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C24H38N4O2/c1-4-22(28-16-11-19-9-7-8-10-21(19)18-28)17-26-24(25-5-2)27-14-12-20(13-15-27)23(29)30-6-3/h7-10,20,22H,4-6,11-18H2,1-3H3,(H,25,26)
InChIKeyRZYVYTJJYBWSGN-UHFFFAOYSA-N
MW414.59 g/mol
LogP3.06
Rot. Bonds7

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

ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155336) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111155336
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC Nameethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(CC)N1CCc2ccccc2C1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C24H38N4O2/c1-4-22(28-16-11-19-9-7-8-10-21(19)18-28)17-26-24(25-5-2)27-14-12-20(13-15-27)23(29)30-6-3/h7-10,20,22H,4-6,11-18H2,1-3H3,(H,25,26)
InChIKeyRZYVYTJJYBWSGN-UHFFFAOYSA-N
XLogP3.06
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.06
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'}

Analyze ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156252
ethyl 1-[N-ethyl-N'-(3-methyl-2-phenylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157118
methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254658
methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252143
ethyl 1-[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157442
4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962830
ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155541
ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157882
ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155523
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895761
ethyl 1-[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157403
ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111979793

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111155336) is ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC(CC)N1CCc2ccccc2C1)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is RZYVYTJJYBWSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-4-22(28-16-11-19-9-7-8-10-21(19)18-28)17-26-24(25-5-2)27-14-12-20(13-15-27)23(29)30-6-3/h7-10,20,22H,4-6,11-18H2,1-3H3,(H,25,26).
What are the key properties of ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 414.59 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).