1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea

C18H19FN2O4 — CID 86928622

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCCc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C18H19FN2O4/c1-23-15-4-3-13(8-14(15)19)10-21-18(22)20-7-6-12-2-5-16-17(9-12)25-11-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,20,21,22)
InChIKeyPLJDIURRIPEHKF-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.60
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea (PubChem CID 86928622) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
PubChem CID86928622
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCCc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C18H19FN2O4/c1-23-15-4-3-13(8-14(15)19)10-21-18(22)20-7-6-12-2-5-16-17(9-12)25-11-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,20,21,22)
InChIKeyPLJDIURRIPEHKF-UHFFFAOYSA-N
XLogP2.60
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea with MolForge

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38210357
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667251
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109022696
1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 110775671
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea (CID 86928622) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NCCc2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea?
The InChIKey is PLJDIURRIPEHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-23-15-4-3-13(8-14(15)19)10-21-18(22)20-7-6-12-2-5-16-17(9-12)25-11-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea has a molecular weight of 346.36 g/mol, XLogP of 2.60, 6 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-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 86928622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).