butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane

C25H42N2O4 — CID 163370217

IUPACbutyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane
SMILESCC.CCCCOC(=O)N1CCCC(N)C1COC1CCC(c2cccc(O)c2)CC1
InChIInChI=1S/C23H36N2O4.C2H6/c1-2-3-14-28-23(27)25-13-5-8-21(24)22(25)16-29-20-11-9-17(10-12-20)18-6-4-7-19(26)15-18;1-2/h4,6-7,15,17,20-22,26H,2-3,5,8-14,16,24H2,1H3;1-2H3
InChIKeyDAYYVMHDGSFVNM-UHFFFAOYSA-N
MW434.62 g/mol
LogP5.19
Rot. Bonds7

About butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane

butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane (PubChem CID 163370217) has the molecular formula C25H42N2O4 and a molecular weight of 434.62 g/mol. Its IUPAC name is butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Namebutyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane
PubChem CID163370217
Molecular FormulaC25H42N2O4
Molecular Weight434.62 g/mol
Exact Mass434.31
IUPAC Namebutyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane
SMILESCC.CCCCOC(=O)N1CCCC(N)C1COC1CCC(c2cccc(O)c2)CC1
InChIInChI=1S/C23H36N2O4.C2H6/c1-2-3-14-28-23(27)25-13-5-8-21(24)22(25)16-29-20-11-9-17(10-12-20)18-6-4-7-19(26)15-18;1-2/h4,6-7,15,17,20-22,26H,2-3,5,8-14,16,24H2,1H3;1-2H3
InChIKeyDAYYVMHDGSFVNM-UHFFFAOYSA-N
XLogP5.19
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane with MolForge

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Related Compounds

1-[(2R,3S)-3-amino-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854083
1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990634
(2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 166854386
1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione
CID 166854291
(2R,3S)-3-amino-N-ethyl-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166990421
1-[3-amino-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990388
3-amino-N-ethyl-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166854020
tert-butyl (2R,3S)-2-[[(3S)-3-(3-hydroxyphenyl)cyclopentyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 170655748
1-[(2R,3S)-3-amino-2-[[4-(2,6-dimethylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854217
1-[(2R,3S)-3-amino-2-[(3-phenylcyclopentyl)oxymethyl]piperidin-1-yl]ethanone
CID 166854328
ethyl 3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 166990443
1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone
CID 166854239

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane?
The IUPAC name of butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane (CID 163370217) is butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane is CC.CCCCOC(=O)N1CCCC(N)C1COC1CCC(c2cccc(O)c2)CC1.
What is the InChIKey of butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane?
The InChIKey is DAYYVMHDGSFVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4.C2H6/c1-2-3-14-28-23(27)25-13-5-8-21(24)22(25)16-29-20-11-9-17(10-12-20)18-6-4-7-19(26)15-18;1-2/h4,6-7,15,17,20-22,26H,2-3,5,8-14,16,24H2,1H3;1-2H3.
What are the key properties of butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane?
butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane has a molecular weight of 434.62 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-2-[[4-(3-hydroxyphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 163370217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).