1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea

C21H23ClN2O3 — CID 156824761

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea
SMILESCCCC1C[C@@H](c2ccc(NC(=O)NCc3ccc(Cl)cc3)cc2)OC1=O
InChIInChI=1S/C21H23ClN2O3/c1-2-3-16-12-19(27-20(16)25)15-6-10-18(11-7-15)24-21(26)23-13-14-4-8-17(22)9-5-14/h4-11,16,19H,2-3,12-13H2,1H3,(H2,23,24,26)/t16?,19-/m0/s1
InChIKeySQSMJROTSUWGGT-CVMIBEPCSA-N
MW386.88 g/mol
LogP5.07
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea

1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea (PubChem CID 156824761) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea
PubChem CID156824761
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea
SMILESCCCC1C[C@@H](c2ccc(NC(=O)NCc3ccc(Cl)cc3)cc2)OC1=O
InChIInChI=1S/C21H23ClN2O3/c1-2-3-16-12-19(27-20(16)25)15-6-10-18(11-7-15)24-21(26)23-13-14-4-8-17(22)9-5-14/h4-11,16,19H,2-3,12-13H2,1H3,(H2,23,24,26)/t16?,19-/m0/s1
InChIKeySQSMJROTSUWGGT-CVMIBEPCSA-N
XLogP5.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea (CID 156824761) is 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea is CCCC1C[C@@H](c2ccc(NC(=O)NCc3ccc(Cl)cc3)cc2)OC1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea?
The InChIKey is SQSMJROTSUWGGT-CVMIBEPCSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-2-3-16-12-19(27-20(16)25)15-6-10-18(11-7-15)24-21(26)23-13-14-4-8-17(22)9-5-14/h4-11,16,19H,2-3,12-13H2,1H3,(H2,23,24,26)/t16?,19-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea?
1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea has a molecular weight of 386.88 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea is sourced from PubChem (CID 156824761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).