tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane

C29H46N2O4 — CID 143935572

IUPACtert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
SMILESCC.CC.COc1ccc(CC(c2ccc(OC)cc2)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H34N2O4.2C2H6/c1-25(2,3)31-24(28)27-16-14-26(15-17-27)23(20-8-12-22(30-5)13-9-20)18-19-6-10-21(29-4)11-7-19;2*1-2/h6-13,23H,14-18H2,1-5H3;2*1-2H3
InChIKeyUZICZNBRGVNWDN-UHFFFAOYSA-N
MW486.70 g/mol
LogP6.59
Rot. Bonds6

About tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane

tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane (PubChem CID 143935572) has the molecular formula C29H46N2O4 and a molecular weight of 486.70 g/mol. Its IUPAC name is tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
PubChem CID143935572
Molecular FormulaC29H46N2O4
Molecular Weight486.70 g/mol
Exact Mass486.35
IUPAC Nametert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
SMILESCC.CC.COc1ccc(CC(c2ccc(OC)cc2)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H34N2O4.2C2H6/c1-25(2,3)31-24(28)27-16-14-26(15-17-27)23(20-8-12-22(30-5)13-9-20)18-19-6-10-21(29-4)11-7-19;2*1-2/h6-13,23H,14-18H2,1-5H3;2*1-2H3
InChIKeyUZICZNBRGVNWDN-UHFFFAOYSA-N
XLogP6.59
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70916227
tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
CID 28703969
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311
tert-butyl 4-[[1-(4-methoxyphenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113250404
tert-butyl 4-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 18352986
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
(2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate
CID 7146133
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate
CID 154981471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane (CID 143935572) is tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane is CC.CC.COc1ccc(CC(c2ccc(OC)cc2)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane?
The InChIKey is UZICZNBRGVNWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4.2C2H6/c1-25(2,3)31-24(28)27-16-14-26(15-17-27)23(20-8-12-22(30-5)13-9-20)18-19-6-10-21(29-4)11-7-19;2*1-2/h6-13,23H,14-18H2,1-5H3;2*1-2H3.
What are the key properties of tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane has a molecular weight of 486.70 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 143935572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).