1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea

C24H26ClN3O2 — CID 11640431

IUPAC1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea
SMILESCN(C)CCC(NC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN3O2/c1-28(2)17-16-23(18-8-10-19(25)11-9-18)27-24(29)26-20-12-14-22(15-13-20)30-21-6-4-3-5-7-21/h3-15,23H,16-17H2,1-2H3,(H2,26,27,29)
InChIKeySLYBGBRKSZVGCJ-UHFFFAOYSA-N
MW423.94 g/mol
LogP5.95
Rot. Bonds8

About 1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea

1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea (PubChem CID 11640431) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea
PubChem CID11640431
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea
SMILESCN(C)CCC(NC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN3O2/c1-28(2)17-16-23(18-8-10-19(25)11-9-18)27-24(29)26-20-12-14-22(15-13-20)30-21-6-4-3-5-7-21/h3-15,23H,16-17H2,1-2H3,(H2,26,27,29)
InChIKeySLYBGBRKSZVGCJ-UHFFFAOYSA-N
XLogP5.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea (CID 11640431) is 1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea is CN(C)CCC(NC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea?
The InChIKey is SLYBGBRKSZVGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-28(2)17-16-23(18-8-10-19(25)11-9-18)27-24(29)26-20-12-14-22(15-13-20)30-21-6-4-3-5-7-21/h3-15,23H,16-17H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea?
1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 423.94 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 11640431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).