butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate

C23H36N2O4 — CID 154061271

IUPACbutyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(CC(c2ccc(O)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C23H36N2O4/c1-2-3-17-29-22(27)25-15-13-24(14-16-25)18-21(19-7-9-20(26)10-8-19)23(28)11-5-4-6-12-23/h7-10,21,26,28H,2-6,11-18H2,1H3
InChIKeyLNJJPGXAKUTLNO-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.73
Rot. Bonds7

About butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate

butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate (PubChem CID 154061271) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate
PubChem CID154061271
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Namebutyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(CC(c2ccc(O)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C23H36N2O4/c1-2-3-17-29-22(27)25-15-13-24(14-16-25)18-21(19-7-9-20(26)10-8-19)23(28)11-5-4-6-12-23/h7-10,21,26,28H,2-6,11-18H2,1H3
InChIKeyLNJJPGXAKUTLNO-UHFFFAOYSA-N
XLogP3.73
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 154061296
butyl aziridine-1-carboxylate
CID 12641
4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrochloride
CID 45038987
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate
CID 68854054
propyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 69479549
tert-butyl 4-[2-[3-(4-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68855242
butyl 4-(2-oxoethyl)piperazine-1-carboxylate
CID 142734941
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 66661220
4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
CID 91396303
1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol
CID 59701240
butyl 4-oxoazepane-1-carboxylate
CID 23137098
butyl 4-(1-hydroxyethyl)-4-phenylpiperidine-1-carboxylate
CID 19960200

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate (CID 154061271) is butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(CC(c2ccc(O)cc2)C2(O)CCCCC2)CC1.
What is the InChIKey of butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate?
The InChIKey is LNJJPGXAKUTLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-2-3-17-29-22(27)25-15-13-24(14-16-25)18-21(19-7-9-20(26)10-8-19)23(28)11-5-4-6-12-23/h7-10,21,26,28H,2-6,11-18H2,1H3.
What are the key properties of butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate?
butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 154061271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).