tert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate

C26H42ClN3O3 — CID 171492485

IUPACtert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCCc1cc(Cl)c(OC)c(N2CCN(CCC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)c1
InChIInChI=1S/C26H42ClN3O3/c1-6-19-17-22(27)24(32-5)23(18-19)30-15-13-29(14-16-30)12-11-20-7-9-21(10-8-20)28-25(31)33-26(2,3)4/h17-18,20-21H,6-16H2,1-5H3,(H,28,31)
InChIKeyJTLPQCZWUVHUDG-UHFFFAOYSA-N
MW480.09 g/mol
LogP5.51
Rot. Bonds7

About tert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate

tert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate (PubChem CID 171492485) has the molecular formula C26H42ClN3O3 and a molecular weight of 480.09 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
PubChem CID171492485
Molecular FormulaC26H42ClN3O3
Molecular Weight480.09 g/mol
Exact Mass479.29
IUPAC Nametert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCCc1cc(Cl)c(OC)c(N2CCN(CCC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)c1
InChIInChI=1S/C26H42ClN3O3/c1-6-19-17-22(27)24(32-5)23(18-19)30-15-13-29(14-16-30)12-11-20-7-9-21(10-8-20)28-25(31)33-26(2,3)4/h17-18,20-21H,6-16H2,1-5H3,(H,28,31)
InChIKeyJTLPQCZWUVHUDG-UHFFFAOYSA-N
XLogP5.51
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.09
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate (CID 171492485) is tert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate is CCc1cc(Cl)c(OC)c(N2CCN(CCC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)c1.
What is the InChIKey of tert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is JTLPQCZWUVHUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42ClN3O3/c1-6-19-17-22(27)24(32-5)23(18-19)30-15-13-29(14-16-30)12-11-20-7-9-21(10-8-20)28-25(31)33-26(2,3)4/h17-18,20-21H,6-16H2,1-5H3,(H,28,31).
What are the key properties of tert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 480.09 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 171492485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).