tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate

C23H36F2N4O3 — CID 172541462

IUPACtert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCCc1cc(N)c(OC(F)F)cc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H36F2N4O3/c1-5-16-14-18(26)20(31-21(24)25)15-19(16)28-8-6-17(7-9-28)27-10-12-29(13-11-27)22(30)32-23(2,3)4/h14-15,17,21H,5-13,26H2,1-4H3
InChIKeyMBNIYBSNNCJACB-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.95
Rot. Bonds5

About tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 172541462) has the molecular formula C23H36F2N4O3 and a molecular weight of 454.56 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID172541462
Molecular FormulaC23H36F2N4O3
Molecular Weight454.56 g/mol
Exact Mass454.28
IUPAC Nametert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCCc1cc(N)c(OC(F)F)cc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H36F2N4O3/c1-5-16-14-18(26)20(31-21(24)25)15-19(16)28-8-6-17(7-9-28)27-10-12-29(13-11-27)22(30)32-23(2,3)4/h14-15,17,21H,5-13,26H2,1-4H3
InChIKeyMBNIYBSNNCJACB-UHFFFAOYSA-N
XLogP3.95
TPSA71.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]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

tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 163939977
5-ethyl-2-methoxy-4-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]aniline
CID 177085199
tert-butyl N-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]carbamate
CID 171491758
tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate
CID 134582394
4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175428489
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane
CID 167595027
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane
CID 177052719
tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate (CID 172541462) is tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate is CCc1cc(N)c(OC(F)F)cc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is MBNIYBSNNCJACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2N4O3/c1-5-16-14-18(26)20(31-21(24)25)15-19(16)28-8-6-17(7-9-28)27-10-12-29(13-11-27)22(30)32-23(2,3)4/h14-15,17,21H,5-13,26H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 454.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172541462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).