methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate

C19H25NO3 — CID 142673580

IUPACmethyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
SMILESCCN(C(=O)OC)C1CCCC(O)(C#Cc2cccc(C)c2)C1
InChIInChI=1S/C19H25NO3/c1-4-20(18(21)23-3)17-9-6-11-19(22,14-17)12-10-16-8-5-7-15(2)13-16/h5,7-8,13,17,22H,4,6,9,11,14H2,1-3H3
InChIKeyCBZMCAWNMYQEAV-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.11
Rot. Bonds2

About methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate

methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate (PubChem CID 142673580) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
PubChem CID142673580
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Namemethyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
SMILESCCN(C(=O)OC)C1CCCC(O)(C#Cc2cccc(C)c2)C1
InChIInChI=1S/C19H25NO3/c1-4-20(18(21)23-3)17-9-6-11-19(22,14-17)12-10-16-8-5-7-15(2)13-16/h5,7-8,13,17,22H,4,6,9,11,14H2,1-3H3
InChIKeyCBZMCAWNMYQEAV-UHFFFAOYSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate?
The IUPAC name of methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate (CID 142673580) is methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate.
What is the SMILES notation for methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate?
The canonical SMILES for methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate is CCN(C(=O)OC)C1CCCC(O)(C#Cc2cccc(C)c2)C1.
What is the InChIKey of methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate?
The InChIKey is CBZMCAWNMYQEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-20(18(21)23-3)17-9-6-11-19(22,14-17)12-10-16-8-5-7-15(2)13-16/h5,7-8,13,17,22H,4,6,9,11,14H2,1-3H3.
What are the key properties of methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate?
methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate has a molecular weight of 315.41 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate is sourced from PubChem (CID 142673580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).