1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea

C18H28ClN3O2 — CID 3070378

IUPAC1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea
SMILESCC(C)COCC(CNC(=O)Nc1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C18H28ClN3O2/c1-14(2)12-24-13-17(22-9-3-4-10-22)11-20-18(23)21-16-7-5-15(19)6-8-16/h5-8,14,17H,3-4,9-13H2,1-2H3,(H2,20,21,23)
InChIKeyAXIQSFAQCCNKQL-UHFFFAOYSA-N
MW353.89 g/mol
LogP3.60
Rot. Bonds8

About 1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea

1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea (PubChem CID 3070378) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea
PubChem CID3070378
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea
SMILESCC(C)COCC(CNC(=O)Nc1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C18H28ClN3O2/c1-14(2)12-24-13-17(22-9-3-4-10-22)11-20-18(23)21-16-7-5-15(19)6-8-16/h5-8,14,17H,3-4,9-13H2,1-2H3,(H2,20,21,23)
InChIKeyAXIQSFAQCCNKQL-UHFFFAOYSA-N
XLogP3.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea (CID 3070378) is 1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea is CC(C)COCC(CNC(=O)Nc1ccc(Cl)cc1)N1CCCC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea?
The InChIKey is AXIQSFAQCCNKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-14(2)12-24-13-17(22-9-3-4-10-22)11-20-18(23)21-16-7-5-15(19)6-8-16/h5-8,14,17H,3-4,9-13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea?
1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea has a molecular weight of 353.89 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]urea is sourced from PubChem (CID 3070378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).