1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea

C17H23F3N2O4 — CID 3431414

IUPAC1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)NC1(C(F)(F)F)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C17H23F3N2O4/c1-15(2,3)11-6-7-12-13(10-11)26-17(25-12,16(18,19)20)22-14(23)21-8-5-9-24-4/h6-7,10H,5,8-9H2,1-4H3,(H2,21,22,23)
InChIKeyKUIOQRHWZZRCPG-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.31
Rot. Bonds5

About 1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea

1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea (PubChem CID 3431414) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea
PubChem CID3431414
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Name1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)NC1(C(F)(F)F)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C17H23F3N2O4/c1-15(2,3)11-6-7-12-13(10-11)26-17(25-12,16(18,19)20)22-14(23)21-8-5-9-24-4/h6-7,10H,5,8-9H2,1-4H3,(H2,21,22,23)
InChIKeyKUIOQRHWZZRCPG-UHFFFAOYSA-N
XLogP3.31
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea?
The IUPAC name of 1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea (CID 3431414) is 1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea is COCCCNC(=O)NC1(C(F)(F)F)Oc2ccc(C(C)(C)C)cc2O1.
What is the InChIKey of 1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea?
The InChIKey is KUIOQRHWZZRCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4/c1-15(2,3)11-6-7-12-13(10-11)26-17(25-12,16(18,19)20)22-14(23)21-8-5-9-24-4/h6-7,10H,5,8-9H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea?
1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea has a molecular weight of 376.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 3431414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).