tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate

C29H39ClN2O3 — CID 68854042

IUPACtert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(c2cccc(-c3cccc(Cl)c3)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C29H39ClN2O3/c1-28(2,3)35-27(33)32-17-15-31(16-18-32)21-26(29(34)13-5-4-6-14-29)24-11-7-9-22(19-24)23-10-8-12-25(30)20-23/h7-12,19-20,26,34H,4-6,13-18,21H2,1-3H3
InChIKeyZRKANOGZSZGSBX-UHFFFAOYSA-N
MW499.10 g/mol
LogP6.34
Rot. Bonds5

About tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate (PubChem CID 68854042) has the molecular formula C29H39ClN2O3 and a molecular weight of 499.10 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
PubChem CID68854042
Molecular FormulaC29H39ClN2O3
Molecular Weight499.10 g/mol
Exact Mass498.26
IUPAC Nametert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(c2cccc(-c3cccc(Cl)c3)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C29H39ClN2O3/c1-28(2,3)35-27(33)32-17-15-31(16-18-32)21-26(29(34)13-5-4-6-14-29)24-11-7-9-22(19-24)23-10-8-12-25(30)20-23/h7-12,19-20,26,34H,4-6,13-18,21H2,1-3H3
InChIKeyZRKANOGZSZGSBX-UHFFFAOYSA-N
XLogP6.34
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.10
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-[3-(4-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68855242
tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852769
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852906
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate
CID 68854054
1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 11383887
tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68861742
1-[1-(3-chlorophenyl)-2-[4-[(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]ethyl]cyclohexan-1-ol
CID 11330508
1-[1-[3-(3,4-dichlorophenyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 16660339
4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
CID 91396303
1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol
CID 11314118
1-[1-(3-chlorophenyl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]cyclohexan-1-ol
CID 59701265
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate (CID 68854042) is tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(c2cccc(-c3cccc(Cl)c3)c2)C2(O)CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The InChIKey is ZRKANOGZSZGSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN2O3/c1-28(2,3)35-27(33)32-17-15-31(16-18-32)21-26(29(34)13-5-4-6-14-29)24-11-7-9-22(19-24)23-10-8-12-25(30)20-23/h7-12,19-20,26,34H,4-6,13-18,21H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate has a molecular weight of 499.10 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68854042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).