benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate

C17H16N2O2 — CID 170461928

IUPACbenzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
SMILESO=C(NCCC#Cc1cccnc1)OCc1ccccc1
InChIInChI=1S/C17H16N2O2/c20-17(21-14-16-8-2-1-3-9-16)19-12-5-4-7-15-10-6-11-18-13-15/h1-3,6,8-11,13H,5,12,14H2,(H,19,20)
InChIKeyHJCRKOKZVYSJRH-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.75
Rot. Bonds4

About benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate

benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate (PubChem CID 170461928) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
PubChem CID170461928
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namebenzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
SMILESO=C(NCCC#Cc1cccnc1)OCc1ccccc1
InChIInChI=1S/C17H16N2O2/c20-17(21-14-16-8-2-1-3-9-16)19-12-5-4-7-15-10-6-11-18-13-15/h1-3,6,8-11,13H,5,12,14H2,(H,19,20)
InChIKeyHJCRKOKZVYSJRH-UHFFFAOYSA-N
XLogP2.75
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.75
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-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461993
benzyl N-[4-(6-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462506
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate
CID 170461901
ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170463191
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
CID 170462454
benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate
CID 170463271

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate?
The IUPAC name of benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate (CID 170461928) is benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate.
What is the SMILES notation for benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate?
The canonical SMILES for benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate is O=C(NCCC#Cc1cccnc1)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate?
The InChIKey is HJCRKOKZVYSJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-17(21-14-16-8-2-1-3-9-16)19-12-5-4-7-15-10-6-11-18-13-15/h1-3,6,8-11,13H,5,12,14H2,(H,19,20).
What are the key properties of benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate?
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate has a molecular weight of 280.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate is sourced from PubChem (CID 170461928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).