1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea

C17H27N3O2 — CID 75441272

IUPAC1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea
SMILESCCOCCN(C)C(=O)Nc1cccc2c1CCN(CC)C2
InChIInChI=1S/C17H27N3O2/c1-4-20-10-9-15-14(13-20)7-6-8-16(15)18-17(21)19(3)11-12-22-5-2/h6-8H,4-5,9-13H2,1-3H3,(H,18,21)
InChIKeyJBGNBRJTSBOQDK-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.56
Rot. Bonds6

About 1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea

1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea (PubChem CID 75441272) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea
PubChem CID75441272
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea
SMILESCCOCCN(C)C(=O)Nc1cccc2c1CCN(CC)C2
InChIInChI=1S/C17H27N3O2/c1-4-20-10-9-15-14(13-20)7-6-8-16(15)18-17(21)19(3)11-12-22-5-2/h6-8H,4-5,9-13H2,1-3H3,(H,18,21)
InChIKeyJBGNBRJTSBOQDK-UHFFFAOYSA-N
XLogP2.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea?
The IUPAC name of 1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea (CID 75441272) is 1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea?
The canonical SMILES for 1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea is CCOCCN(C)C(=O)Nc1cccc2c1CCN(CC)C2.
What is the InChIKey of 1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea?
The InChIKey is JBGNBRJTSBOQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-20-10-9-15-14(13-20)7-6-8-16(15)18-17(21)19(3)11-12-22-5-2/h6-8H,4-5,9-13H2,1-3H3,(H,18,21).
What are the key properties of 1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea?
1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea has a molecular weight of 305.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-methylurea is sourced from PubChem (CID 75441272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).