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

C16H15ClN2O3 — CID 17283491

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea
SMILESCC(NC(=O)Nc1ccccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15ClN2O3/c1-10(11-6-7-14-15(8-11)22-9-21-14)18-16(20)19-13-5-3-2-4-12(13)17/h2-8,10H,9H2,1H3,(H2,18,19,20)
InChIKeyAMDNSFXBCQKJSY-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.95
Rot. Bonds3

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

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea (PubChem CID 17283491) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea
PubChem CID17283491
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea
SMILESCC(NC(=O)Nc1ccccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15ClN2O3/c1-10(11-6-7-14-15(8-11)22-9-21-14)18-16(20)19-13-5-3-2-4-12(13)17/h2-8,10H,9H2,1H3,(H2,18,19,20)
InChIKeyAMDNSFXBCQKJSY-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-(4-Chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 727786
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-dimethylphenyl)urea
CID 6466120
1-(1,3-Benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea
CID 6470253
1-[1-(1,3-Benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea
CID 24818664
N-[1-(1,3-Benzodioxol-5-YL)ethyl]-N'-(4-chlorophenyl)urea
CID 24819764
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide
CID 675027
1-(2-Chloro-4,5-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 1102235
3-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-(1-benzylpiperidin-4-YL)-1-(3-chloro-4-fluorophenyl)urea
CID 16020894
1-[3-(1,3-Benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea
CID 135376438
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea
CID 858196
Piperidine-1,4-dicarboxylic acid 4-[(benzo[1,3]dioxol-5-ylmethyl)-amide] 1-[(4-chloro-phenyl)-amide]
CID 649589
1-(1,3-Benzodioxol-5-ylmethyl)-3-(3-chloro-2-methylphenyl)thiourea
CID 800363

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea (CID 17283491) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea is CC(NC(=O)Nc1ccccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea?
The InChIKey is AMDNSFXBCQKJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10(11-6-7-14-15(8-11)22-9-21-14)18-16(20)19-13-5-3-2-4-12(13)17/h2-8,10H,9H2,1H3,(H2,18,19,20).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)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-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 17283491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).