1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C21H24N2O3 — CID 2309238

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H24N2O3/c1-14(2)15-6-5-7-16(12-15)21(3,4)23-20(24)22-17-8-9-18-19(13-17)26-11-10-25-18/h5-9,12-13H,1,10-11H2,2-4H3,(H2,22,23,24)
InChIKeyZKSZFXHGAMGGFJ-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.55
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 2309238) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID2309238
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H24N2O3/c1-14(2)15-6-5-7-16(12-15)21(3,4)23-20(24)22-17-8-9-18-19(13-17)26-11-10-25-18/h5-9,12-13H,1,10-11H2,2-4H3,(H2,22,23,24)
InChIKeyZKSZFXHGAMGGFJ-UHFFFAOYSA-N
XLogP4.55
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 2309238) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is ZKSZFXHGAMGGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14(2)15-6-5-7-16(12-15)21(3,4)23-20(24)22-17-8-9-18-19(13-17)26-11-10-25-18/h5-9,12-13H,1,10-11H2,2-4H3,(H2,22,23,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 352.43 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 2309238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).