benzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate

C22H26N2O2 — CID 89304957

IUPACbenzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate
SMILESC#Cc1cc(CCCC(C)NC(=O)OCc2ccccc2)cc(CC)n1
InChIInChI=1S/C22H26N2O2/c1-4-20-14-19(15-21(5-2)24-20)13-9-10-17(3)23-22(25)26-16-18-11-7-6-8-12-18/h1,6-8,11-12,14-15,17H,5,9-10,13,16H2,2-3H3,(H,23,25)
InChIKeyJUEPFCIDHNBEFM-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.26
Rot. Bonds8

About benzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate

benzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate (PubChem CID 89304957) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is benzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate
PubChem CID89304957
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Namebenzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate
SMILESC#Cc1cc(CCCC(C)NC(=O)OCc2ccccc2)cc(CC)n1
InChIInChI=1S/C22H26N2O2/c1-4-20-14-19(15-21(5-2)24-20)13-9-10-17(3)23-22(25)26-16-18-11-7-6-8-12-18/h1,6-8,11-12,14-15,17H,5,9-10,13,16H2,2-3H3,(H,23,25)
InChIKeyJUEPFCIDHNBEFM-UHFFFAOYSA-N
XLogP4.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-5-(5-butylfuran-2-yl)pentan-2-yl]carbamate
CID 134874914
benzyl N-[5-[3-hydroxy-4-(trifluoromethyl)-2-pyridinyl]pentan-2-yl]carbamate
CID 140644516
benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
CID 102196542
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
benzyl N-(4-methylheptan-2-yl)carbamate
CID 123859243
benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate
CID 11760161
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride
CID 160578481
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate (CID 89304957) is benzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate is C#Cc1cc(CCCC(C)NC(=O)OCc2ccccc2)cc(CC)n1.
What is the InChIKey of benzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate?
The InChIKey is JUEPFCIDHNBEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-4-20-14-19(15-21(5-2)24-20)13-9-10-17(3)23-22(25)26-16-18-11-7-6-8-12-18/h1,6-8,11-12,14-15,17H,5,9-10,13,16H2,2-3H3,(H,23,25).
What are the key properties of benzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate?
benzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate has a molecular weight of 350.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(2-ethyl-6-ethynyl-4-pyridinyl)pentan-2-yl]carbamate is sourced from PubChem (CID 89304957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).