tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone

C41H62N6O6 — CID 158060276

IUPACtert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(OCC(=O)N2CCCC2)c1.Cc1ccc(CN2CCNCC2)c(OCC(=O)N2CCCC2)c1
InChIInChI=1S/C23H35N3O4.C18H27N3O2/c1-18-7-8-19(20(15-18)29-17-21(27)25-9-5-6-10-25)16-24-11-13-26(14-12-24)22(28)30-23(2,3)4;1-15-4-5-16(13-20-10-6-19-7-11-20)17(12-15)23-14-18(22)21-8-2-3-9-21/h7-8,15H,5-6,9-14,16-17H2,1-4H3;4-5,12,19H,2-3,6-11,13-14H2,1H3
InChIKeyFKOAYGFJHXTUTF-UHFFFAOYSA-N
MW734.98 g/mol
LogP4.45
Rot. Bonds10

About tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone

tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 158060276) has the molecular formula C41H62N6O6 and a molecular weight of 734.98 g/mol. Its IUPAC name is tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Nametert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID158060276
Molecular FormulaC41H62N6O6
Molecular Weight734.98 g/mol
Exact Mass734.47
IUPAC Nametert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(OCC(=O)N2CCCC2)c1.Cc1ccc(CN2CCNCC2)c(OCC(=O)N2CCCC2)c1
InChIInChI=1S/C23H35N3O4.C18H27N3O2/c1-18-7-8-19(20(15-18)29-17-21(27)25-9-5-6-10-25)16-24-11-13-26(14-12-24)22(28)30-23(2,3)4;1-15-4-5-16(13-20-10-6-19-7-11-20)17(12-15)23-14-18(22)21-8-2-3-9-21/h7-8,15H,5-6,9-14,16-17H2,1-4H3;4-5,12,19H,2-3,6-11,13-14H2,1H3
InChIKeyFKOAYGFJHXTUTF-UHFFFAOYSA-N
XLogP4.45
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.98
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 158060277
tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 161240197
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119417110
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde
CID 158172946
7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid
CID 68600464
tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate
CID 134509441
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
2-[2-(hydroxymethyl)-4-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 63325592
tert-butyl 4-[[2-(4-methoxypiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 159125056
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone (CID 158060276) is tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone is Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(OCC(=O)N2CCCC2)c1.Cc1ccc(CN2CCNCC2)c(OCC(=O)N2CCCC2)c1.
What is the InChIKey of tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is FKOAYGFJHXTUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4.C18H27N3O2/c1-18-7-8-19(20(15-18)29-17-21(27)25-9-5-6-10-25)16-24-11-13-26(14-12-24)22(28)30-23(2,3)4;1-15-4-5-16(13-20-10-6-19-7-11-20)17(12-15)23-14-18(22)21-8-2-3-9-21/h7-8,15H,5-6,9-14,16-17H2,1-4H3;4-5,12,19H,2-3,6-11,13-14H2,1H3.
What are the key properties of tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 734.98 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 158060276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).