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

C27H31FN4O — CID 11762084

IUPAC1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1ccc(F)cc1)Nc1ccccc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H31FN4O/c28-25-12-10-22(11-13-25)14-15-29-27(33)30-26-9-5-4-8-24(26)21-32-18-16-31(17-19-32)20-23-6-2-1-3-7-23/h1-13H,14-21H2,(H2,29,30,33)
InChIKeyMOMUBAOCDLVZRF-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.51
Rot. Bonds8

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

1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea (PubChem CID 11762084) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
PubChem CID11762084
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC Name1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1ccc(F)cc1)Nc1ccccc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H31FN4O/c28-25-12-10-22(11-13-25)14-15-29-27(33)30-26-9-5-4-8-24(26)21-32-18-16-31(17-19-32)20-23-6-2-1-3-7-23/h1-13H,14-21H2,(H2,29,30,33)
InChIKeyMOMUBAOCDLVZRF-UHFFFAOYSA-N
XLogP4.51
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 23497310
1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone
CID 109000400
2-[2-(4-fluorophenyl)ethylcarbamoylamino]benzamide
CID 108902156
1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 40666258
2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777919
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-phenylethyl)propanamide
CID 1439293
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea
CID 55696768
4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid
CID 174672061
1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea
CID 11133428
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9436562

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea (CID 11762084) is 1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea is O=C(NCCc1ccc(F)cc1)Nc1ccccc1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The InChIKey is MOMUBAOCDLVZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O/c28-25-12-10-22(11-13-25)14-15-29-27(33)30-26-9-5-4-8-24(26)21-32-18-16-31(17-19-32)20-23-6-2-1-3-7-23/h1-13H,14-21H2,(H2,29,30,33).
What are the key properties of 1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea has a molecular weight of 446.57 g/mol, XLogP of 4.51, 8 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)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 11762084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).