1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea

C18H23N3O3 — CID 138028057

IUPAC1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea
SMILESCCc1onc(C)c1NC(=O)NCCC1OCCc2ccccc21
InChIInChI=1S/C18H23N3O3/c1-3-15-17(12(2)21-24-15)20-18(22)19-10-8-16-14-7-5-4-6-13(14)9-11-23-16/h4-7,16H,3,8-11H2,1-2H3,(H2,19,20,22)
InChIKeyCQDGJYCVVHGARF-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.37
Rot. Bonds5

About 1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea

1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea (PubChem CID 138028057) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea
PubChem CID138028057
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea
SMILESCCc1onc(C)c1NC(=O)NCCC1OCCc2ccccc21
InChIInChI=1S/C18H23N3O3/c1-3-15-17(12(2)21-24-15)20-18(22)19-10-8-16-14-7-5-4-6-13(14)9-11-23-16/h4-7,16H,3,8-11H2,1-2H3,(H2,19,20,22)
InChIKeyCQDGJYCVVHGARF-UHFFFAOYSA-N
XLogP3.37
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea (CID 138028057) is 1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea is CCc1onc(C)c1NC(=O)NCCC1OCCc2ccccc21.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea?
The InChIKey is CQDGJYCVVHGARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-15-17(12(2)21-24-15)20-18(22)19-10-8-16-14-7-5-4-6-13(14)9-11-23-16/h4-7,16H,3,8-11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea?
1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea has a molecular weight of 329.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 138028057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).