benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate

C29H46N4O4 — CID 163378131

IUPACbenzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)CN1CCC(CN2CCC(N3CCN(C(=O)OCc4ccccc4)CC3)CC2)CC1
InChIInChI=1S/C29H46N4O4/c1-29(2,3)37-27(34)22-31-13-9-24(10-14-31)21-30-15-11-26(12-16-30)32-17-19-33(20-18-32)28(35)36-23-25-7-5-4-6-8-25/h4-8,24,26H,9-23H2,1-3H3
InChIKeyNAMCYHHSPNUYEF-UHFFFAOYSA-N
MW514.71 g/mol
LogP3.46
Rot. Bonds7

About benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate

benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 163378131) has the molecular formula C29H46N4O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID163378131
Molecular FormulaC29H46N4O4
Molecular Weight514.71 g/mol
Exact Mass514.35
IUPAC Namebenzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)CN1CCC(CN2CCC(N3CCN(C(=O)OCc4ccccc4)CC3)CC2)CC1
InChIInChI=1S/C29H46N4O4/c1-29(2,3)37-27(34)22-31-13-9-24(10-14-31)21-30-15-11-26(12-16-30)32-17-19-33(20-18-32)28(35)36-23-25-7-5-4-6-8-25/h4-8,24,26H,9-23H2,1-3H3
InChIKeyNAMCYHHSPNUYEF-UHFFFAOYSA-N
XLogP3.46
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 178154212
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
CID 70843461
tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate
CID 163378049
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate (CID 163378131) is benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)CN1CCC(CN2CCC(N3CCN(C(=O)OCc4ccccc4)CC3)CC2)CC1.
What is the InChIKey of benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is NAMCYHHSPNUYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O4/c1-29(2,3)37-27(34)22-31-13-9-24(10-14-31)21-30-15-11-26(12-16-30)32-17-19-33(20-18-32)28(35)36-23-25-7-5-4-6-8-25/h4-8,24,26H,9-23H2,1-3H3.
What are the key properties of benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 514.71 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163378131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).