tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate

C28H42N2O6 — CID 118493329

IUPACtert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCC(C(=O)N(CCO)CCO)CC3)cc2)CC1
InChIInChI=1S/C28H42N2O6/c1-28(2,3)36-27(34)30-14-12-21(13-15-30)20-35-25-10-8-23(9-11-25)22-4-6-24(7-5-22)26(33)29(16-18-31)17-19-32/h4,8-11,21,24,31-32H,5-7,12-20H2,1-3H3
InChIKeyNTOFXHHPJOPWHB-UHFFFAOYSA-N
MW502.65 g/mol
LogP3.71
Rot. Bonds9

About tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 118493329) has the molecular formula C28H42N2O6 and a molecular weight of 502.65 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID118493329
Molecular FormulaC28H42N2O6
Molecular Weight502.65 g/mol
Exact Mass502.30
IUPAC Nametert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCC(C(=O)N(CCO)CCO)CC3)cc2)CC1
InChIInChI=1S/C28H42N2O6/c1-28(2,3)36-27(34)30-14-12-21(13-15-30)20-35-25-10-8-23(9-11-25)22-4-6-24(7-5-22)26(33)29(16-18-31)17-19-32/h4,8-11,21,24,31-32H,5-7,12-20H2,1-3H3
InChIKeyNTOFXHHPJOPWHB-UHFFFAOYSA-N
XLogP3.71
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[4-(3-methoxyiminoazetidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 123293199
N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
CID 123161475
tert-butyl 4-[[6-[4-(4-hydroxypiperidine-1-carbonyl)cyclohexen-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 129104932
tert-butyl 4-[[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 66864688
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 144954215
tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate
CID 126662040
tert-butyl 4-[[6-[4-[(1-hydroxy-3-nitrosopropan-2-yl)carbamoyl]cyclohexen-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 126662117
tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 123249189
tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 123411173
tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 126640250
4-[[4-[4-(piperidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 146418217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate (CID 118493329) is tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCC(C(=O)N(CCO)CCO)CC3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is NTOFXHHPJOPWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O6/c1-28(2,3)36-27(34)30-14-12-21(13-15-30)20-35-25-10-8-23(9-11-25)22-4-6-24(7-5-22)26(33)29(16-18-31)17-19-32/h4,8-11,21,24,31-32H,5-7,12-20H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 502.65 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118493329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).