1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea

C16H15ClN2O3 — CID 17182509

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C16H15ClN2O3/c1-10(12-4-2-3-5-13(12)17)18-16(20)19-11-6-7-14-15(8-11)22-9-21-14/h2-8,10H,9H2,1H3,(H2,18,19,20)
InChIKeyPPGVURLUXQBIAI-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.95
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea (PubChem CID 17182509) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea
PubChem CID17182509
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C16H15ClN2O3/c1-10(12-4-2-3-5-13(12)17)18-16(20)19-11-6-7-14-15(8-11)22-9-21-14/h2-8,10H,9H2,1H3,(H2,18,19,20)
InChIKeyPPGVURLUXQBIAI-UHFFFAOYSA-N
XLogP3.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea
CID 51301780
1-(1,3-benzodioxol-5-yl)-3-(2-propan-2-ylphenyl)urea
CID 17375783
2-[1-(2-chlorophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 18085953
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
N'-(1,3-benzodioxol-5-yl)-N-[2-(2-chlorophenyl)-2-methoxyethyl]oxamide
CID 90623969
N-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]propanamide
CID 46571319
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 9138264
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 51147231
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 17182454
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea
CID 69009211
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea (CID 17182509) is 1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea is CC(NC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea?
The InChIKey is PPGVURLUXQBIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10(12-4-2-3-5-13(12)17)18-16(20)19-11-6-7-14-15(8-11)22-9-21-14/h2-8,10H,9H2,1H3,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea has a molecular weight of 318.76 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea is sourced from PubChem (CID 17182509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).