[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate

C30H42FN3O3 — CID 11756116

IUPAC[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate
SMILESCCNC(=O)OC(C1CCCCC1)C(CCN1CCN(c2ccccc2OC)CC1)c1ccccc1F
InChIInChI=1S/C30H42FN3O3/c1-3-32-30(35)37-29(23-11-5-4-6-12-23)25(24-13-7-8-14-26(24)31)17-18-33-19-21-34(22-20-33)27-15-9-10-16-28(27)36-2/h7-10,13-16,23,25,29H,3-6,11-12,17-22H2,1-2H3,(H,32,35)
InChIKeyCJNSDJQOYKQITD-UHFFFAOYSA-N
MW511.68 g/mol
LogP5.83
Rot. Bonds10

About [1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate

[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate (PubChem CID 11756116) has the molecular formula C30H42FN3O3 and a molecular weight of 511.68 g/mol. Its IUPAC name is [1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate.

Molecular Properties

Compound Name[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate
PubChem CID11756116
Molecular FormulaC30H42FN3O3
Molecular Weight511.68 g/mol
Exact Mass511.32
IUPAC Name[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate
SMILESCCNC(=O)OC(C1CCCCC1)C(CCN1CCN(c2ccccc2OC)CC1)c1ccccc1F
InChIInChI=1S/C30H42FN3O3/c1-3-32-30(35)37-29(23-11-5-4-6-12-23)25(24-13-7-8-14-26(24)31)17-18-33-19-21-34(22-20-33)27-15-9-10-16-28(27)36-2/h7-10,13-16,23,25,29H,3-6,11-12,17-22H2,1-2H3,(H,32,35)
InChIKeyCJNSDJQOYKQITD-UHFFFAOYSA-N
XLogP5.83
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.68
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate?
The IUPAC name of [1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate (CID 11756116) is [1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate.
What is the SMILES notation for [1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate?
The canonical SMILES for [1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate is CCNC(=O)OC(C1CCCCC1)C(CCN1CCN(c2ccccc2OC)CC1)c1ccccc1F.
What is the InChIKey of [1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate?
The InChIKey is CJNSDJQOYKQITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O3/c1-3-32-30(35)37-29(23-11-5-4-6-12-23)25(24-13-7-8-14-26(24)31)17-18-33-19-21-34(22-20-33)27-15-9-10-16-28(27)36-2/h7-10,13-16,23,25,29H,3-6,11-12,17-22H2,1-2H3,(H,32,35).
What are the key properties of [1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate?
[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate has a molecular weight of 511.68 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-ethylcarbamate is sourced from PubChem (CID 11756116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).