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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Related Compounds

ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 25257612
N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide
CID 25257609
N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide
CID 90747564
methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate
CID 90890834
2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide
CID 71073945
methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 72546751
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone
CID 71465975
methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 72546514
methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 72546275
1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618718
(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexane-1-carboxamide
CID 91479889

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).