1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea

C21H24ClFN4O2 — CID 27847825

IUPAC1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea
SMILESO=C(NCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)NCc1ccccc1
InChIInChI=1S/C21H24ClFN4O2/c22-18-7-4-8-19(23)17(18)15-26-9-11-27(12-10-26)20(28)14-25-21(29)24-13-16-5-2-1-3-6-16/h1-8H,9-15H2,(H2,24,25,29)
InChIKeyYAYJSTLVCMEXRO-UHFFFAOYSA-N
MW418.90 g/mol
LogP2.62
Rot. Bonds6

About 1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea

1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea (PubChem CID 27847825) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea
PubChem CID27847825
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC Name1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea
SMILESO=C(NCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)NCc1ccccc1
InChIInChI=1S/C21H24ClFN4O2/c22-18-7-4-8-19(23)17(18)15-26-9-11-27(12-10-26)20(28)14-25-21(29)24-13-16-5-2-1-3-6-16/h1-8H,9-15H2,(H2,24,25,29)
InChIKeyYAYJSTLVCMEXRO-UHFFFAOYSA-N
XLogP2.62
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea?
The IUPAC name of 1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea (CID 27847825) is 1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea is O=C(NCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea?
The InChIKey is YAYJSTLVCMEXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c22-18-7-4-8-19(23)17(18)15-26-9-11-27(12-10-26)20(28)14-25-21(29)24-13-16-5-2-1-3-6-16/h1-8H,9-15H2,(H2,24,25,29).
What are the key properties of 1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea?
1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea has a molecular weight of 418.90 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 27847825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).