1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea

C21H25FN4O2 — CID 17439386

IUPAC1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C21H25FN4O2/c22-19-8-6-17(7-9-19)14-23-21(28)24-15-20(27)26-12-10-25(11-13-26)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H2,23,24,28)
InChIKeyOBQGQWJAXVUFGQ-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.97
Rot. Bonds6

About 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 17439386) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID17439386
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C21H25FN4O2/c22-19-8-6-17(7-9-19)14-23-21(28)24-15-20(27)26-12-10-25(11-13-26)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H2,23,24,28)
InChIKeyOBQGQWJAXVUFGQ-UHFFFAOYSA-N
XLogP1.97
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
CID 42572867
1-benzyl-3-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea
CID 27841214
1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone
CID 109000400
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 119872708
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 55838933
1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 55834652
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2095623
1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea
CID 46555188
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-benzyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 39581113

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea (CID 17439386) is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea is O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)NCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is OBQGQWJAXVUFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c22-19-8-6-17(7-9-19)14-23-21(28)24-15-20(27)26-12-10-25(11-13-26)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H2,23,24,28).
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 384.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 17439386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).