benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate

C17H15ClN2O2 — CID 170461993

IUPACbenzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnccc1Cl)OCc1ccccc1
InChIInChI=1S/C17H15ClN2O2/c18-16-9-11-19-12-15(16)8-4-5-10-20-17(21)22-13-14-6-2-1-3-7-14/h1-3,6-7,9,11-12H,5,10,13H2,(H,20,21)
InChIKeyDXPRPTJOABKHFW-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.40
Rot. Bonds4

About benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate

benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170461993) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
PubChem CID170461993
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Namebenzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnccc1Cl)OCc1ccccc1
InChIInChI=1S/C17H15ClN2O2/c18-16-9-11-19-12-15(16)8-4-5-10-20-17(21)22-13-14-6-2-1-3-7-14/h1-3,6-7,9,11-12H,5,10,13H2,(H,20,21)
InChIKeyDXPRPTJOABKHFW-UHFFFAOYSA-N
XLogP3.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.40
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-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571
6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170462941
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170462031
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170462677
benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate
CID 170462744
benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate
CID 170462694

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate (CID 170461993) is benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cnccc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is DXPRPTJOABKHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-16-9-11-19-12-15(16)8-4-5-10-20-17(21)22-13-14-6-2-1-3-7-14/h1-3,6-7,9,11-12H,5,10,13H2,(H,20,21).
What are the key properties of benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate?
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 314.77 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).