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

C24H32ClN3O2 — CID 3070377

IUPAC3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea
SMILESCC(C)COCC(CN(C(=O)Nc1cccc(Cl)c1)c1ccccc1)N1CCCC1
InChIInChI=1S/C24H32ClN3O2/c1-19(2)17-30-18-23(27-13-6-7-14-27)16-28(22-11-4-3-5-12-22)24(29)26-21-10-8-9-20(25)15-21/h3-5,8-12,15,19,23H,6-7,13-14,16-18H2,1-2H3,(H,26,29)
InChIKeyWWIUGBOKNGJYAZ-UHFFFAOYSA-N
MW429.99 g/mol
LogP5.52
Rot. Bonds9

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

3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea (PubChem CID 3070377) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea
PubChem CID3070377
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea
SMILESCC(C)COCC(CN(C(=O)Nc1cccc(Cl)c1)c1ccccc1)N1CCCC1
InChIInChI=1S/C24H32ClN3O2/c1-19(2)17-30-18-23(27-13-6-7-14-27)16-28(22-11-4-3-5-12-22)24(29)26-21-10-8-9-20(25)15-21/h3-5,8-12,15,19,23H,6-7,13-14,16-18H2,1-2H3,(H,26,29)
InChIKeyWWIUGBOKNGJYAZ-UHFFFAOYSA-N
XLogP5.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.99
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea?
The IUPAC name of 3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea (CID 3070377) is 3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea is CC(C)COCC(CN(C(=O)Nc1cccc(Cl)c1)c1ccccc1)N1CCCC1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea?
The InChIKey is WWIUGBOKNGJYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O2/c1-19(2)17-30-18-23(27-13-6-7-14-27)16-28(22-11-4-3-5-12-22)24(29)26-21-10-8-9-20(25)15-21/h3-5,8-12,15,19,23H,6-7,13-14,16-18H2,1-2H3,(H,26,29).
What are the key properties of 3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea?
3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea has a molecular weight of 429.99 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-phenylurea is sourced from PubChem (CID 3070377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).