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

C21H33N5O2 — CID 111164177

IUPACethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H33N5O2/c1-3-28-21(27)26-15-13-25(14-16-26)20(22-2)23-10-6-11-24-12-9-18-7-4-5-8-19(18)17-24/h4-5,7-8H,3,6,9-17H2,1-2H3,(H,22,23)
InChIKeyLGPGQEHMOBGFNA-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.78
Rot. Bonds5

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

ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164177) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111164177
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Nameethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H33N5O2/c1-3-28-21(27)26-15-13-25(14-16-26)20(22-2)23-10-6-11-24-12-9-18-7-4-5-8-19(18)17-24/h4-5,7-8H,3,6,9-17H2,1-2H3,(H,22,23)
InChIKeyLGPGQEHMOBGFNA-UHFFFAOYSA-N
XLogP1.78
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164176
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162860
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
ethyl 4-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]butanoate
CID 110946890
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162829
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426041
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
methyl 1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254657
ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163180
ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163448
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (CID 111164177) is ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCCCN2CCc3ccccc3C2)CC1.
What is the InChIKey of ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is LGPGQEHMOBGFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-3-28-21(27)26-15-13-25(14-16-26)20(22-2)23-10-6-11-24-12-9-18-7-4-5-8-19(18)17-24/h4-5,7-8H,3,6,9-17H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 387.53 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).