benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate

C21H18N2O2 — CID 170462744

IUPACbenzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate
SMILESO=C(NCCC#Cc1cccc2ncccc12)OCc1ccccc1
InChIInChI=1S/C21H18N2O2/c24-21(25-16-17-8-2-1-3-9-17)23-14-5-4-10-18-11-6-13-20-19(18)12-7-15-22-20/h1-3,6-9,11-13,15H,5,14,16H2,(H,23,24)
InChIKeyOTMZAJSKIJCVFH-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.90
Rot. Bonds4

About benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate

benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate (PubChem CID 170462744) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate
PubChem CID170462744
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Namebenzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate
SMILESO=C(NCCC#Cc1cccc2ncccc12)OCc1ccccc1
InChIInChI=1S/C21H18N2O2/c24-21(25-16-17-8-2-1-3-9-17)23-14-5-4-10-18-11-6-13-20-19(18)12-7-15-22-20/h1-3,6-9,11-13,15H,5,14,16H2,(H,23,24)
InChIKeyOTMZAJSKIJCVFH-UHFFFAOYSA-N
XLogP3.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170462677
benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate
CID 170462925
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
CID 170462528
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576
benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571
benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate
CID 170462694
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461993
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate?
The IUPAC name of benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate (CID 170462744) is benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate.
What is the SMILES notation for benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate?
The canonical SMILES for benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate is O=C(NCCC#Cc1cccc2ncccc12)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate?
The InChIKey is OTMZAJSKIJCVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c24-21(25-16-17-8-2-1-3-9-17)23-14-5-4-10-18-11-6-13-20-19(18)12-7-15-22-20/h1-3,6-9,11-13,15H,5,14,16H2,(H,23,24).
What are the key properties of benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate?
benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate has a molecular weight of 330.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate is sourced from PubChem (CID 170462744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).