tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate

C36H41N3O4 — CID 171675527

IUPACtert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)cc1
InChIInChI=1S/C36H41N3O4/c1-36(2,3)43-35(40)38-23-21-37(22-24-38)26-27-7-6-8-29(25-27)28-9-11-30(12-10-28)39(31-13-17-33(41-4)18-14-31)32-15-19-34(42-5)20-16-32/h6-20,25H,21-24,26H2,1-5H3
InChIKeyHAUUDWSUFRZQMH-UHFFFAOYSA-N
MW579.74 g/mol
LogP7.89
Rot. Bonds8

About tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 171675527) has the molecular formula C36H41N3O4 and a molecular weight of 579.74 g/mol. Its IUPAC name is tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID171675527
Molecular FormulaC36H41N3O4
Molecular Weight579.74 g/mol
Exact Mass579.31
IUPAC Nametert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)cc1
InChIInChI=1S/C36H41N3O4/c1-36(2,3)43-35(40)38-23-21-37(22-24-38)26-27-7-6-8-29(25-27)28-9-11-30(12-10-28)39(31-13-17-33(41-4)18-14-31)32-15-19-34(42-5)20-16-32/h6-20,25H,21-24,26H2,1-5H3
InChIKeyHAUUDWSUFRZQMH-UHFFFAOYSA-N
XLogP7.89
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]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-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 171675504
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 171675499
tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 171675493
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
CID 170979907
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate (CID 171675527) is tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is HAUUDWSUFRZQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O4/c1-36(2,3)43-35(40)38-23-21-37(22-24-38)26-27-7-6-8-29(25-27)28-9-11-30(12-10-28)39(31-13-17-33(41-4)18-14-31)32-15-19-34(42-5)20-16-32/h6-20,25H,21-24,26H2,1-5H3.
What are the key properties of tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 579.74 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171675527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).