1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea

C26H26ClFN4O3 — CID 18574706

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea
SMILESO=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClFN4O3/c27-19-6-8-20(9-7-19)30-26(33)29-16-23(18-5-10-24-25(15-18)35-17-34-24)32-13-11-31(12-14-32)22-4-2-1-3-21(22)28/h1-10,15,23H,11-14,16-17H2,(H2,29,30,33)
InChIKeyGTPZGWLWMHBIPS-UHFFFAOYSA-N
MW496.97 g/mol
LogP4.89
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea

1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea (PubChem CID 18574706) has the molecular formula C26H26ClFN4O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea
PubChem CID18574706
Molecular FormulaC26H26ClFN4O3
Molecular Weight496.97 g/mol
Exact Mass496.17
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea
SMILESO=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClFN4O3/c27-19-6-8-20(9-7-19)30-26(33)29-16-23(18-5-10-24-25(15-18)35-17-34-24)32-13-11-31(12-14-32)22-4-2-1-3-21(22)28/h1-10,15,23H,11-14,16-17H2,(H2,29,30,33)
InChIKeyGTPZGWLWMHBIPS-UHFFFAOYSA-N
XLogP4.89
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea
CID 18574718
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 18574716
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea
CID 30673805
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide
CID 18574731
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574726
N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide
CID 30673964
N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 30673967
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 27509971
N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043704
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 26842895
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 51622142
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-phenyloxamide
CID 7285765

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea (CID 18574706) is 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea is O=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea?
The InChIKey is GTPZGWLWMHBIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c27-19-6-8-20(9-7-19)30-26(33)29-16-23(18-5-10-24-25(15-18)35-17-34-24)32-13-11-31(12-14-32)22-4-2-1-3-21(22)28/h1-10,15,23H,11-14,16-17H2,(H2,29,30,33).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea?
1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea has a molecular weight of 496.97 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 18574706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).