benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate

C18H17NO2 — CID 138986465

IUPACbenzyl N-[2-(4-ethynylphenyl)ethyl]carbamate
SMILESC#Cc1ccc(CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H17NO2/c1-2-15-8-10-16(11-9-15)12-13-19-18(20)21-14-17-6-4-3-5-7-17/h1,3-11H,12-14H2,(H,19,20)
InChIKeyVEXJJIWFSVFFGK-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.14
Rot. Bonds5

About benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate

benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate (PubChem CID 138986465) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-ethynylphenyl)ethyl]carbamate
PubChem CID138986465
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namebenzyl N-[2-(4-ethynylphenyl)ethyl]carbamate
SMILESC#Cc1ccc(CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H17NO2/c1-2-15-8-10-16(11-9-15)12-13-19-18(20)21-14-17-6-4-3-5-7-17/h1,3-11H,12-14H2,(H,19,20)
InChIKeyVEXJJIWFSVFFGK-UHFFFAOYSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
(4-phenylphenyl)methyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 162509952
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[2-(4-piperidin-4-ylphenyl)ethyl]carbamate
CID 165413642
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate
CID 59367017

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate (CID 138986465) is benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate is C#Cc1ccc(CCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate?
The InChIKey is VEXJJIWFSVFFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-15-8-10-16(11-9-15)12-13-19-18(20)21-14-17-6-4-3-5-7-17/h1,3-11H,12-14H2,(H,19,20).
What are the key properties of benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate?
benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate is sourced from PubChem (CID 138986465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).