1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea

C17H15ClN4O3 — CID 2816695

IUPAC1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NN1CC(=O)N(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C17H15ClN4O3/c18-12-6-8-14(9-7-12)21-10-16(24)22(11-15(21)23)20-17(25)19-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,19,20,25)
InChIKeyYITZYSCNOQCUHC-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.25
Rot. Bonds3

About 1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea

1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea (PubChem CID 2816695) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea
PubChem CID2816695
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NN1CC(=O)N(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C17H15ClN4O3/c18-12-6-8-14(9-7-12)21-10-16(24)22(11-15(21)23)20-17(25)19-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,19,20,25)
InChIKeyYITZYSCNOQCUHC-UHFFFAOYSA-N
XLogP2.25
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea?
The IUPAC name of 1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea (CID 2816695) is 1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea is O=C(Nc1ccccc1)NN1CC(=O)N(c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea?
The InChIKey is YITZYSCNOQCUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c18-12-6-8-14(9-7-12)21-10-16(24)22(11-15(21)23)20-17(25)19-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,19,20,25).
What are the key properties of 1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea?
1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea has a molecular weight of 358.79 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]-3-phenylurea is sourced from PubChem (CID 2816695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).