1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea

C16H25N3O2 — CID 86992985

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea
SMILESCOCC(C)NC(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C16H25N3O2/c1-13(12-21-2)18-16(20)17-8-10-19-9-7-14-5-3-4-6-15(14)11-19/h3-6,13H,7-12H2,1-2H3,(H2,17,18,20)
InChIKeyVDMSJAARKJQNTA-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.38
Rot. Bonds6

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea (PubChem CID 86992985) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea
PubChem CID86992985
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea
SMILESCOCC(C)NC(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C16H25N3O2/c1-13(12-21-2)18-16(20)17-8-10-19-9-7-14-5-3-4-6-15(14)11-19/h3-6,13H,7-12H2,1-2H3,(H2,17,18,20)
InChIKeyVDMSJAARKJQNTA-UHFFFAOYSA-N
XLogP1.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea (CID 86992985) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea is COCC(C)NC(=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea?
The InChIKey is VDMSJAARKJQNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(12-21-2)18-16(20)17-8-10-19-9-7-14-5-3-4-6-15(14)11-19/h3-6,13H,7-12H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea has a molecular weight of 291.40 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methoxypropan-2-yl)urea is sourced from PubChem (CID 86992985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).