1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea

C18H19FN2O3 — CID 47087356

IUPAC1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCC(C)(NC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19FN2O3/c1-18(2,13-5-8-15-16(9-13)24-11-23-15)21-17(22)20-10-12-3-6-14(19)7-4-12/h3-9H,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyIFYAZYMHHUDCJG-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.29
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea

1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 47087356) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID47087356
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCC(C)(NC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19FN2O3/c1-18(2,13-5-8-15-16(9-13)24-11-23-15)21-17(22)20-10-12-3-6-14(19)7-4-12/h3-9H,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyIFYAZYMHHUDCJG-UHFFFAOYSA-N
XLogP3.29
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea
CID 47087353
1-benzyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216761
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 113216793
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea
CID 95760870
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea
CID 95982924
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
CID 59397344
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-(pyridin-3-ylmethyl)urea
CID 113216776
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 113197712
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 112975116
2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
CID 113197703

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea (CID 47087356) is 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea is CC(C)(NC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is IFYAZYMHHUDCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-18(2,13-5-8-15-16(9-13)24-11-23-15)21-17(22)20-10-12-3-6-14(19)7-4-12/h3-9H,10-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 330.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 47087356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).