1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea

C15H21ClFN3O2 — CID 72886649

IUPAC1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea
SMILESCOCCN1CCC(CNC(=O)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H21ClFN3O2/c1-22-7-6-20-5-4-11(10-20)9-18-15(21)19-12-2-3-14(17)13(16)8-12/h2-3,8,11H,4-7,9-10H2,1H3,(H2,18,19,21)
InChIKeyOUFVFKHZUGVXLJ-UHFFFAOYSA-N
MW329.80 g/mol
LogP2.57
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea

1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 72886649) has the molecular formula C15H21ClFN3O2 and a molecular weight of 329.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID72886649
Molecular FormulaC15H21ClFN3O2
Molecular Weight329.80 g/mol
Exact Mass329.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea
SMILESCOCCN1CCC(CNC(=O)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H21ClFN3O2/c1-22-7-6-20-5-4-11(10-20)9-18-15(21)19-12-2-3-14(17)13(16)8-12/h2-3,8,11H,4-7,9-10H2,1H3,(H2,18,19,21)
InChIKeyOUFVFKHZUGVXLJ-UHFFFAOYSA-N
XLogP2.57
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea (CID 72886649) is 1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea is COCCN1CCC(CNC(=O)Nc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is OUFVFKHZUGVXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3O2/c1-22-7-6-20-5-4-11(10-20)9-18-15(21)19-12-2-3-14(17)13(16)8-12/h2-3,8,11H,4-7,9-10H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 329.80 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 72886649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).