1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea

C17H17ClN2O3 — CID 110775214

IUPAC1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
SMILESCc1cc2c(cc1CNC(=O)Nc1cccc(Cl)c1)OCCO2
InChIInChI=1S/C17H17ClN2O3/c1-11-7-15-16(23-6-5-22-15)8-12(11)10-19-17(21)20-14-4-2-3-13(18)9-14/h2-4,7-9H,5-6,10H2,1H3,(H2,19,20,21)
InChIKeyWLKYWPUWGNENCX-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.74
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea

1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea (PubChem CID 110775214) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
PubChem CID110775214
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
SMILESCc1cc2c(cc1CNC(=O)Nc1cccc(Cl)c1)OCCO2
InChIInChI=1S/C17H17ClN2O3/c1-11-7-15-16(23-6-5-22-15)8-12(11)10-19-17(21)20-14-4-2-3-13(18)9-14/h2-4,7-9H,5-6,10H2,1H3,(H2,19,20,21)
InChIKeyWLKYWPUWGNENCX-UHFFFAOYSA-N
XLogP3.74
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110370543
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]urea
CID 727865
1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-propan-2-ylurea
CID 110775217
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 976862
1-(3-chlorophenyl)-3-[(2-morpholin-4-ylphenyl)methyl]urea
CID 47829113
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid
CID 115141329
1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 110318337
1-(3-chlorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 17182100
2-[(3-chlorophenyl)methylcarbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110615523
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 27869113
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide
CID 115166249

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea (CID 110775214) is 1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea is Cc1cc2c(cc1CNC(=O)Nc1cccc(Cl)c1)OCCO2.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea?
The InChIKey is WLKYWPUWGNENCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-11-7-15-16(23-6-5-22-15)8-12(11)10-19-17(21)20-14-4-2-3-13(18)9-14/h2-4,7-9H,5-6,10H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea?
1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea has a molecular weight of 332.79 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea is sourced from PubChem (CID 110775214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).