1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea

C16H13ClFN3O4 — CID 2210538

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea
SMILESO=C(Cc1c(F)cccc1Cl)NNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13ClFN3O4/c17-11-2-1-3-12(18)10(11)7-15(22)20-21-16(23)19-9-4-5-13-14(6-9)25-8-24-13/h1-6H,7-8H2,(H,20,22)(H2,19,21,23)
InChIKeyREGGQJMXLXZGCA-UHFFFAOYSA-N
MW365.75 g/mol
LogP2.60
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea

1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea (PubChem CID 2210538) has the molecular formula C16H13ClFN3O4 and a molecular weight of 365.75 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea
PubChem CID2210538
Molecular FormulaC16H13ClFN3O4
Molecular Weight365.75 g/mol
Exact Mass365.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea
SMILESO=C(Cc1c(F)cccc1Cl)NNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13ClFN3O4/c17-11-2-1-3-12(18)10(11)7-15(22)20-21-16(23)19-9-4-5-13-14(6-9)25-8-24-13/h1-6H,7-8H2,(H,20,22)(H2,19,21,23)
InChIKeyREGGQJMXLXZGCA-UHFFFAOYSA-N
XLogP2.60
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.75
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2388592
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-fluorophenyl)urea
CID 46860085
N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide
CID 108956702
2-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 9165979
1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate
CID 8766423
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 18121971
2-(2-chloro-6-fluorophenyl)-N-(4-hydroxyphenyl)acetamide
CID 28831544
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
N'-acetyl-2-(2-chloro-6-fluorophenyl)acetohydrazide
CID 30905798
2-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)acetamide
CID 9413330
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea (CID 2210538) is 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea is O=C(Cc1c(F)cccc1Cl)NNC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea?
The InChIKey is REGGQJMXLXZGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O4/c17-11-2-1-3-12(18)10(11)7-15(22)20-21-16(23)19-9-4-5-13-14(6-9)25-8-24-13/h1-6H,7-8H2,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea?
1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea has a molecular weight of 365.75 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea is sourced from PubChem (CID 2210538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).