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

C18H23NO4 — CID 90890834

IUPACmethyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate
SMILESCOC(=O)NCC1CCCC(O)(C#Cc2cccc(OC)c2)C1
InChIInChI=1S/C18H23NO4/c1-22-16-7-3-5-14(11-16)8-10-18(21)9-4-6-15(12-18)13-19-17(20)23-2/h3,5,7,11,15,21H,4,6,9,12-13H2,1-2H3,(H,19,20)
InChIKeyNOHDQWXDHNBNKI-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.32
Rot. Bonds3

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

methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate (PubChem CID 90890834) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate
PubChem CID90890834
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate
SMILESCOC(=O)NCC1CCCC(O)(C#Cc2cccc(OC)c2)C1
InChIInChI=1S/C18H23NO4/c1-22-16-7-3-5-14(11-16)8-10-18(21)9-4-6-15(12-18)13-19-17(20)23-2/h3,5,7,11,15,21H,4,6,9,12-13H2,1-2H3,(H,19,20)
InChIKeyNOHDQWXDHNBNKI-UHFFFAOYSA-N
XLogP2.32
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide
CID 71073945
methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 142673580
N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide
CID 25257609
1-(3-methoxyphenyl)-3-[[(1R,3S)-3-[[(3-methoxyphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 27017960
1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol
CID 25167361
N,N-diethyl-3-(3-methoxyphenyl)prop-2-ynamide
CID 154716586
N-(cyclopropylmethyl)-6-(3-methoxybenzoyl)-6-azaspiro[3.4]octane-8-carboxamide
CID 155881364
(1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 10850785
(3-methylphenyl) N-(cyclopentylmethyl)carbamate
CID 141077229
7-ethyl-N-[(3-methoxyphenyl)methyl]spiro[3.4]octane-2-carboxamide
CID 163236422
1-(cyclopropylmethyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111115133
tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate
CID 66629363

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate?
The IUPAC name of methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate (CID 90890834) is methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate is COC(=O)NCC1CCCC(O)(C#Cc2cccc(OC)c2)C1.
What is the InChIKey of methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate?
The InChIKey is NOHDQWXDHNBNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-22-16-7-3-5-14(11-16)8-10-18(21)9-4-6-15(12-18)13-19-17(20)23-2/h3,5,7,11,15,21H,4,6,9,12-13H2,1-2H3,(H,19,20).
What are the key properties of methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate?
methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate has a molecular weight of 317.38 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 90890834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).