1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

C17H17ClN2O3 — CID 17182454

IUPAC1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESCC(NC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3/c1-11(12-2-4-13(18)5-3-12)19-17(21)20-14-6-7-15-16(10-14)23-9-8-22-15/h2-7,10-11H,8-9H2,1H3,(H2,19,20,21)
InChIKeySIRXXJQCUYWPBW-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.99
Rot. Bonds3

About 1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (PubChem CID 17182454) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
PubChem CID17182454
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESCC(NC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3/c1-11(12-2-4-13(18)5-3-12)19-17(21)20-14-6-7-15-16(10-14)23-9-8-22-15/h2-7,10-11H,8-9H2,1H3,(H2,19,20,21)
InChIKeySIRXXJQCUYWPBW-UHFFFAOYSA-N
XLogP3.99
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854
1-(3-chlorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 17182100
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014
N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 9348108
1-[2-(4-chlorophenyl)propan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 113216373
(2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 25323299
1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea
CID 17182509
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 27840316
(2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 27840014

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (CID 17182454) is 1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is CC(NC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The InChIKey is SIRXXJQCUYWPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-11(12-2-4-13(18)5-3-12)19-17(21)20-14-6-7-15-16(10-14)23-9-8-22-15/h2-7,10-11H,8-9H2,1H3,(H2,19,20,21).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea has a molecular weight of 332.79 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is sourced from PubChem (CID 17182454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).