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

C20H25FN4O — CID 55696768

IUPAC1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C20H25FN4O/c21-18-7-4-8-19(15-18)23-20(26)22-9-10-24-11-13-25(14-12-24)16-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2,(H2,22,23,26)
InChIKeyZMFHXKYBLIFCHK-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.77
Rot. Bonds6

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

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea (PubChem CID 55696768) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea
PubChem CID55696768
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C20H25FN4O/c21-18-7-4-8-19(15-18)23-20(26)22-9-10-24-11-13-25(14-12-24)16-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2,(H2,22,23,26)
InChIKeyZMFHXKYBLIFCHK-UHFFFAOYSA-N
XLogP2.77
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 23497310
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 4666325
4-[3-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044243
1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea
CID 158434164
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109352037
3-(4-benzylpiperazin-1-yl)-1-(3-fluorophenyl)propan-1-one
CID 10294335
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 39985361
1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea
CID 39854977

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea (CID 55696768) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea is O=C(NCCN1CCN(Cc2ccccc2)CC1)Nc1cccc(F)c1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea?
The InChIKey is ZMFHXKYBLIFCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c21-18-7-4-8-19(15-18)23-20(26)22-9-10-24-11-13-25(14-12-24)16-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2,(H2,22,23,26).
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea?
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea has a molecular weight of 356.45 g/mol, XLogP of 2.77, 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)ethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 55696768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).