1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea

C17H25FN2O3 — CID 142725946

IUPAC1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCCC1(c2ccc(F)cc2)OCCO1
InChIInChI=1S/C17H25FN2O3/c1-13(2)20-16(21)19-10-4-3-9-17(22-11-12-23-17)14-5-7-15(18)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3,(H2,19,20,21)
InChIKeyLNFOJJDCYFTNQG-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.90
Rot. Bonds7

About 1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea

1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea (PubChem CID 142725946) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea
PubChem CID142725946
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCCC1(c2ccc(F)cc2)OCCO1
InChIInChI=1S/C17H25FN2O3/c1-13(2)20-16(21)19-10-4-3-9-17(22-11-12-23-17)14-5-7-15(18)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3,(H2,19,20,21)
InChIKeyLNFOJJDCYFTNQG-UHFFFAOYSA-N
XLogP2.90
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea (CID 142725946) is 1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCCCC1(c2ccc(F)cc2)OCCO1.
What is the InChIKey of 1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea?
The InChIKey is LNFOJJDCYFTNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-13(2)20-16(21)19-10-4-3-9-17(22-11-12-23-17)14-5-7-15(18)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea?
1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea has a molecular weight of 324.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea is sourced from PubChem (CID 142725946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).