1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea

C18H19ClN2O4 — CID 112975181

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NCCOc2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C18H19ClN2O4/c1-11-7-12(2)17(14(19)8-11)21-18(22)20-5-6-23-13-3-4-15-16(9-13)25-10-24-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,20,21,22)
InChIKeyNCOFSUNUURJLPQ-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.89
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea (PubChem CID 112975181) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
PubChem CID112975181
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NCCOc2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C18H19ClN2O4/c1-11-7-12(2)17(14(19)8-11)21-18(22)20-5-6-23-13-3-4-15-16(9-13)25-10-24-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,20,21,22)
InChIKeyNCOFSUNUURJLPQ-UHFFFAOYSA-N
XLogP3.89
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2,6-dichlorophenyl)urea
CID 112975228
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2,4-dimethylphenyl)urea
CID 112975159
1-(2-chloro-4,6-dimethylphenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881452
1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
CID 112971224
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea
CID 108883243
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea
CID 112975182
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea
CID 112975219
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 55747351
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
1-(2-chloro-4,6-dimethylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883961

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea (CID 112975181) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea is Cc1cc(C)c(NC(=O)NCCOc2ccc3c(c2)OCO3)c(Cl)c1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea?
The InChIKey is NCOFSUNUURJLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-11-7-12(2)17(14(19)8-11)21-18(22)20-5-6-23-13-3-4-15-16(9-13)25-10-24-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea has a molecular weight of 362.81 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea is sourced from PubChem (CID 112975181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).