tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine

C25H42ClN3O2 — CID 171492412

IUPACtert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine
SMILESCC(C)(C)OC(=O)NC1CCCCC1.CCc1cccc(N2CCN(CC)CC2)c1Cl
InChIInChI=1S/C14H21ClN2.C11H21NO2/c1-3-12-6-5-7-13(14(12)15)17-10-8-16(4-2)9-11-17;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h5-7H,3-4,8-11H2,1-2H3;9H,4-8H2,1-3H3,(H,12,13)
InChIKeyZLSARPYAVIVCMH-UHFFFAOYSA-N
MW452.08 g/mol
LogP5.89
Rot. Bonds4

About tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine

tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine (PubChem CID 171492412) has the molecular formula C25H42ClN3O2 and a molecular weight of 452.08 g/mol. Its IUPAC name is tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine.

Molecular Properties

Compound Nametert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine
PubChem CID171492412
Molecular FormulaC25H42ClN3O2
Molecular Weight452.08 g/mol
Exact Mass451.30
IUPAC Nametert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine
SMILESCC(C)(C)OC(=O)NC1CCCCC1.CCc1cccc(N2CCN(CC)CC2)c1Cl
InChIInChI=1S/C14H21ClN2.C11H21NO2/c1-3-12-6-5-7-13(14(12)15)17-10-8-16(4-2)9-11-17;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h5-7H,3-4,8-11H2,1-2H3;9H,4-8H2,1-3H3,(H,12,13)
InChIKeyZLSARPYAVIVCMH-UHFFFAOYSA-N
XLogP5.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.08
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 72736382
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-[2-(aminomethyl)phenyl]piperidin-4-yl]carbamate
CID 67417632
6-amino-N-cyclohexylhexanamide;1-(2,3-dichlorophenyl)-4-ethylpiperazine;methane
CID 170584725
tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate
CID 170864069
tert-butyl N-[3-(2-ethyl-6-methylanilino)cyclobutyl]carbamate
CID 103759544
tert-butyl N-cyclohexylcarbamate;(3-sulfanylphenyl)methanol
CID 170639542
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methylpropanamide;hydrochloride
CID 162319855
N-cyclohexyl-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8529369
tert-butyl N-[[2-[(cyclohexylamino)methyl]phenyl]methyl]carbamate
CID 103698918
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
1-(3-chloro-5-ethyl-2-methoxyphenyl)-4-ethylpiperazine;1-cyclohexyl-3-methylurea
CID 171492454

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine?
The IUPAC name of tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine (CID 171492412) is tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine.
What is the SMILES notation for tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine?
The canonical SMILES for tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine is CC(C)(C)OC(=O)NC1CCCCC1.CCc1cccc(N2CCN(CC)CC2)c1Cl.
What is the InChIKey of tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine?
The InChIKey is ZLSARPYAVIVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2.C11H21NO2/c1-3-12-6-5-7-13(14(12)15)17-10-8-16(4-2)9-11-17;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h5-7H,3-4,8-11H2,1-2H3;9H,4-8H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine?
tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine has a molecular weight of 452.08 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine is sourced from PubChem (CID 171492412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).