ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate

C13H15NO3 — CID 90549022

IUPACethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate
SMILESCCOC(=O)NCC#Cc1ccc(OC)cc1
InChIInChI=1S/C13H15NO3/c1-3-17-13(15)14-10-4-5-11-6-8-12(16-2)9-7-11/h6-9H,3,10H2,1-2H3,(H,14,15)
InChIKeyNIMKIWLSOZBIFL-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.79
Rot. Bonds3

About ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate

ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate (PubChem CID 90549022) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate
PubChem CID90549022
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate
SMILESCCOC(=O)NCC#Cc1ccc(OC)cc1
InChIInChI=1S/C13H15NO3/c1-3-17-13(15)14-10-4-5-11-6-8-12(16-2)9-7-11/h6-9H,3,10H2,1-2H3,(H,14,15)
InChIKeyNIMKIWLSOZBIFL-UHFFFAOYSA-N
XLogP1.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.79
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

3-(4-methoxyphenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide
CID 90549032
ethyl N-[2-(4-methoxyphenyl)sulfanylethyl]carbamate
CID 170992735
N-[3-(4-methoxyphenyl)prop-2-ynyl]pent-4-enamide
CID 90548876
N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90548986
5-(4-methoxyphenyl)pent-4-ynamide
CID 125493873
1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea
CID 90553066
4-(diethylsulfamoyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549009
4-(4-chlorophenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
CID 90548870
N-butyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 50917907
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 90553295
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
CID 90549483

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate?
The IUPAC name of ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate (CID 90549022) is ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate.
What is the SMILES notation for ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate?
The canonical SMILES for ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate is CCOC(=O)NCC#Cc1ccc(OC)cc1.
What is the InChIKey of ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate?
The InChIKey is NIMKIWLSOZBIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(15)14-10-4-5-11-6-8-12(16-2)9-7-11/h6-9H,3,10H2,1-2H3,(H,14,15).
What are the key properties of ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate?
ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate has a molecular weight of 233.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate is sourced from PubChem (CID 90549022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).