[(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea

C16H21ClN4O3 — CID 96582137

IUPAC[(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)[C@@H](NC(N)=O)C(=O)N1CCN(c2ccccc2Cl)C(=O)C1
InChIInChI=1S/C16H21ClN4O3/c1-10(2)14(19-16(18)24)15(23)20-7-8-21(13(22)9-20)12-6-4-3-5-11(12)17/h3-6,10,14H,7-9H2,1-2H3,(H3,18,19,24)/t14-/m1/s1
InChIKeyBKJWZIAMLCDNOB-CQSZACIVSA-N
MW352.82 g/mol
LogP1.21
Rot. Bonds4

About [(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea

[(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 96582137) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is [(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
PubChem CID96582137
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name[(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)[C@@H](NC(N)=O)C(=O)N1CCN(c2ccccc2Cl)C(=O)C1
InChIInChI=1S/C16H21ClN4O3/c1-10(2)14(19-16(18)24)15(23)20-7-8-21(13(22)9-20)12-6-4-3-5-11(12)17/h3-6,10,14H,7-9H2,1-2H3,(H3,18,19,24)/t14-/m1/s1
InChIKeyBKJWZIAMLCDNOB-CQSZACIVSA-N
XLogP1.21
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The IUPAC name of [(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea (CID 96582137) is [(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea is CC(C)[C@@H](NC(N)=O)C(=O)N1CCN(c2ccccc2Cl)C(=O)C1.
What is the InChIKey of [(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The InChIKey is BKJWZIAMLCDNOB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c1-10(2)14(19-16(18)24)15(23)20-7-8-21(13(22)9-20)12-6-4-3-5-11(12)17/h3-6,10,14H,7-9H2,1-2H3,(H3,18,19,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
[(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 352.82 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 96582137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).