3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea

C22H35FN4O2 — CID 171492446

IUPAC3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCOc1cccc(N2CCN(CCC3CCC(NC(=O)N(C)C)CC3)CC2)c1F
InChIInChI=1S/C22H35FN4O2/c1-25(2)22(28)24-18-9-7-17(8-10-18)11-12-26-13-15-27(16-14-26)19-5-4-6-20(29-3)21(19)23/h4-6,17-18H,7-16H2,1-3H3,(H,24,28)
InChIKeyMUUSXXFKLPMJKL-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.18
Rot. Bonds6

About 3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea

3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea (PubChem CID 171492446) has the molecular formula C22H35FN4O2 and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
PubChem CID171492446
Molecular FormulaC22H35FN4O2
Molecular Weight406.55 g/mol
Exact Mass406.27
IUPAC Name3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCOc1cccc(N2CCN(CCC3CCC(NC(=O)N(C)C)CC3)CC2)c1F
InChIInChI=1S/C22H35FN4O2/c1-25(2)22(28)24-18-9-7-17(8-10-18)11-12-26-13-15-27(16-14-26)19-5-4-6-20(29-3)21(19)23/h4-6,17-18H,7-16H2,1-3H3,(H,24,28)
InChIKeyMUUSXXFKLPMJKL-UHFFFAOYSA-N
XLogP3.18
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea with MolForge

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Related Compounds

4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23071856
N-[(4-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 9155553
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
N-[2-(N-benzyl-3-methoxyanilino)ethyl]acetamide
CID 24750069
1-Adamantan-1-yl-3-[4-fluoro-3-(3-morpholin-4-yl-propoxy)-phenyl]-urea
CID 25014954
1-(M-Anisyl)-3-benzylurea
CID 2822865
3-(M-Anisyl)-1,1-dibenzylurea
CID 3411091
N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 1448240
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 3691945
1-(4-Ethylcyclohexyl)-4-(3-methoxyphenyl)piperazine
CID 3736434
3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide
CID 4095867
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 6464473

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea (CID 171492446) is 3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea is COc1cccc(N2CCN(CCC3CCC(NC(=O)N(C)C)CC3)CC2)c1F.
What is the InChIKey of 3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?
The InChIKey is MUUSXXFKLPMJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN4O2/c1-25(2)22(28)24-18-9-7-17(8-10-18)11-12-26-13-15-27(16-14-26)19-5-4-6-20(29-3)21(19)23/h4-6,17-18H,7-16H2,1-3H3,(H,24,28).
What are the key properties of 3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?
3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea has a molecular weight of 406.55 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 171492446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).