benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate

C18H15N3O2 — CID 170462185

IUPACbenzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate
SMILESN#Cc1cccc(C#CCCNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C18H15N3O2/c19-13-17-11-6-10-16(21-17)9-4-5-12-20-18(22)23-14-15-7-2-1-3-8-15/h1-3,6-8,10-11H,5,12,14H2,(H,20,22)
InChIKeyVTBADWBZJPYVAY-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.62
Rot. Bonds4

About benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate

benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170462185) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate
PubChem CID170462185
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Namebenzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate
SMILESN#Cc1cccc(C#CCCNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C18H15N3O2/c19-13-17-11-6-10-16(21-17)9-4-5-12-20-18(22)23-14-15-7-2-1-3-8-15/h1-3,6-8,10-11H,5,12,14H2,(H,20,22)
InChIKeyVTBADWBZJPYVAY-UHFFFAOYSA-N
XLogP2.62
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-6-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462918
benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462509
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
CID 170462581
benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate
CID 170462544
benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170462677
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate
CID 170461901
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate (CID 170462185) is benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate is N#Cc1cccc(C#CCCNC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is VTBADWBZJPYVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c19-13-17-11-6-10-16(21-17)9-4-5-12-20-18(22)23-14-15-7-2-1-3-8-15/h1-3,6-8,10-11H,5,12,14H2,(H,20,22).
What are the key properties of benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate?
benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 305.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).