tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine

C39H48N4O4 — CID 157205694

IUPACtert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1.c1ccc(Oc2cccc(CN3CCNCC3)c2)cc1
InChIInChI=1S/C22H28N2O3.C17H20N2O/c1-22(2,3)27-21(25)24-14-12-23(13-15-24)17-18-8-7-11-20(16-18)26-19-9-5-4-6-10-19;1-2-6-16(7-3-1)20-17-8-4-5-15(13-17)14-19-11-9-18-10-12-19/h4-11,16H,12-15,17H2,1-3H3;1-8,13,18H,9-12,14H2
InChIKeyARIFARVUUBTJSS-UHFFFAOYSA-N
MW636.84 g/mol
LogP7.42
Rot. Bonds8

About tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine

tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine (PubChem CID 157205694) has the molecular formula C39H48N4O4 and a molecular weight of 636.84 g/mol. Its IUPAC name is tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Nametert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
PubChem CID157205694
Molecular FormulaC39H48N4O4
Molecular Weight636.84 g/mol
Exact Mass636.37
IUPAC Nametert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1.c1ccc(Oc2cccc(CN3CCNCC3)c2)cc1
InChIInChI=1S/C22H28N2O3.C17H20N2O/c1-22(2,3)27-21(25)24-14-12-23(13-15-24)17-18-8-7-11-20(16-18)26-19-9-5-4-6-10-19;1-2-6-16(7-3-1)20-17-8-4-5-15(13-17)14-19-11-9-18-10-12-19/h4-11,16H,12-15,17H2,1-3H3;1-8,13,18H,9-12,14H2
InChIKeyARIFARVUUBTJSS-UHFFFAOYSA-N
XLogP7.42
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-phenoxybenzaldehyde;hydrochloride
CID 157434992
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 159230931
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-(2-methoxyphenoxy)benzaldehyde
CID 159713766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine?
The IUPAC name of tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine (CID 157205694) is tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine.
What is the SMILES notation for tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine?
The canonical SMILES for tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine is CC(C)(C)OC(=O)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1.c1ccc(Oc2cccc(CN3CCNCC3)c2)cc1.
What is the InChIKey of tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine?
The InChIKey is ARIFARVUUBTJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.C17H20N2O/c1-22(2,3)27-21(25)24-14-12-23(13-15-24)17-18-8-7-11-20(16-18)26-19-9-5-4-6-10-19;1-2-6-16(7-3-1)20-17-8-4-5-15(13-17)14-19-11-9-18-10-12-19/h4-11,16H,12-15,17H2,1-3H3;1-8,13,18H,9-12,14H2.
What are the key properties of tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine?
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine has a molecular weight of 636.84 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine is sourced from PubChem (CID 157205694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).