ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate

C18H27NO4 — CID 10087425

IUPACethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate
SMILESCCOC(=O)NCCOc1ccc(CC2CCCC[C@H]2O)cc1
InChIInChI=1S/C18H27NO4/c1-2-22-18(21)19-11-12-23-16-9-7-14(8-10-16)13-15-5-3-4-6-17(15)20/h7-10,15,17,20H,2-6,11-13H2,1H3,(H,19,21)/t15?,17-/m1/s1
InChIKeyJZHZZCDSDITRIS-OMOCHNIRSA-N
MW321.42 g/mol
LogP2.91
Rot. Bonds7

About ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate

ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate (PubChem CID 10087425) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate
PubChem CID10087425
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nameethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate
SMILESCCOC(=O)NCCOc1ccc(CC2CCCC[C@H]2O)cc1
InChIInChI=1S/C18H27NO4/c1-2-22-18(21)19-11-12-23-16-9-7-14(8-10-16)13-15-5-3-4-6-17(15)20/h7-10,15,17,20H,2-6,11-13H2,1H3,(H,19,21)/t15?,17-/m1/s1
InChIKeyJZHZZCDSDITRIS-OMOCHNIRSA-N
XLogP2.91
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxyphenyl)methyl]cyclohexan-1-ol
CID 82185878
[2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate
CID 91285633
2-[(4-hexoxyphenyl)methyl]cyclohexan-1-ol
CID 82185858
ethyl N-[2-[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate
CID 19881385
N-[3-[4-(cyclooctylmethyl)phenoxy]propyl]acetamide
CID 142221811
2-[(4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 13024939
ethyl N-[2-[[2-(4-ethoxyphenyl)acetyl]amino]ethyl]carbamate
CID 108573122
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
ethyl 2-[2-(4-chlorophenoxy)ethylcarbamoyloxy]acetate
CID 91288841
ethyl N-[2-[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate
CID 54333004
methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate
CID 10621305
ethyl N-[2-(3-phenoxypropylcarbamoylamino)ethyl]carbamate
CID 108883312

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate (CID 10087425) is ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate is CCOC(=O)NCCOc1ccc(CC2CCCC[C@H]2O)cc1.
What is the InChIKey of ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate?
The InChIKey is JZHZZCDSDITRIS-OMOCHNIRSA-N. The full InChI is InChI=1S/C18H27NO4/c1-2-22-18(21)19-11-12-23-16-9-7-14(8-10-16)13-15-5-3-4-6-17(15)20/h7-10,15,17,20H,2-6,11-13H2,1H3,(H,19,21)/t15?,17-/m1/s1.
What are the key properties of ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate?
ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 10087425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).