1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea

C18H18F2N2O5 — CID 55741471

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCCOc1ccc2c(c1)OCO2)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H18F2N2O5/c19-17(20)27-13-3-1-12(2-4-13)10-22-18(23)21-7-8-24-14-5-6-15-16(9-14)26-11-25-15/h1-6,9,17H,7-8,10-11H2,(H2,21,22,23)
InChIKeyAMRBRCCAJVYQPC-UHFFFAOYSA-N
MW380.35 g/mol
LogP2.89
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea (PubChem CID 55741471) has the molecular formula C18H18F2N2O5 and a molecular weight of 380.35 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
PubChem CID55741471
Molecular FormulaC18H18F2N2O5
Molecular Weight380.35 g/mol
Exact Mass380.12
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCCOc1ccc2c(c1)OCO2)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H18F2N2O5/c19-17(20)27-13-3-1-12(2-4-13)10-22-18(23)21-7-8-24-14-5-6-15-16(9-14)26-11-25-15/h1-6,9,17H,7-8,10-11H2,(H2,21,22,23)
InChIKeyAMRBRCCAJVYQPC-UHFFFAOYSA-N
XLogP2.89
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 112975116
N-(1,3-benzodioxol-5-ylmethyl)-4-(difluoromethoxy)benzamide
CID 2623503
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
CID 154773996
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(difluoromethoxy)benzamide
CID 18117689
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167762290
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea
CID 60601729
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)-2-phenylethyl]urea
CID 55739563
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea (CID 55741471) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea is O=C(NCCOc1ccc2c(c1)OCO2)NCc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea?
The InChIKey is AMRBRCCAJVYQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O5/c19-17(20)27-13-3-1-12(2-4-13)10-22-18(23)21-7-8-24-14-5-6-15-16(9-14)26-11-25-15/h1-6,9,17H,7-8,10-11H2,(H2,21,22,23).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea has a molecular weight of 380.35 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 55741471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).