[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate

C20H21ClN2O2 — CID 122583315

IUPAC[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(C#Cc2cccc(Cl)c2)cn1)C(C)(C)C
InChIInChI=1S/C20H21ClN2O2/c1-5-23(20(2,3)4)19(24)25-18-12-11-16(14-22-18)10-9-15-7-6-8-17(21)13-15/h6-8,11-14H,5H2,1-4H3
InChIKeyIDFLWRJJBKZIRO-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.75
Rot. Bonds2

About [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate

[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate (PubChem CID 122583315) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate.

Molecular Properties

Compound Name[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate
PubChem CID122583315
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(C#Cc2cccc(Cl)c2)cn1)C(C)(C)C
InChIInChI=1S/C20H21ClN2O2/c1-5-23(20(2,3)4)19(24)25-18-12-11-16(14-22-18)10-9-15-7-6-8-17(21)13-15/h6-8,11-14H,5H2,1-4H3
InChIKeyIDFLWRJJBKZIRO-UHFFFAOYSA-N
XLogP4.75
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-5-[2-(3-chlorophenyl)ethynyl]-N-ethylpyridine-2-carboxamide;N-tert-butyl-N-ethyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
CID 122583312
[3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate
CID 91197376
(2-amino-4-chlorophenyl) N-tert-butyl-N-ethylcarbamate
CID 174604638
5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid
CID 90102723
3-(3-chlorophenyl)prop-2-ynamide
CID 22355190
1-chloro-3-[(3R)-3-phenylpent-1-ynyl]benzene
CID 138911197
[2-(2,5-dimethoxyphenyl)-1,3-thiazol-5-yl] N-tert-butyl-N-ethylcarbamate
CID 175452374
3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
CID 67048219
1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone
CID 58227437
1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate
CID 87882076
3-(3-chlorophenyl)-N-methyl-N-(2-pyridin-2-ylethyl)prop-2-ynamide
CID 68941571
2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid
CID 62817704

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate?
The IUPAC name of [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate (CID 122583315) is [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate.
What is the SMILES notation for [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate?
The canonical SMILES for [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate is CCN(C(=O)Oc1ccc(C#Cc2cccc(Cl)c2)cn1)C(C)(C)C.
What is the InChIKey of [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate?
The InChIKey is IDFLWRJJBKZIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-5-23(20(2,3)4)19(24)25-18-12-11-16(14-22-18)10-9-15-7-6-8-17(21)13-15/h6-8,11-14H,5H2,1-4H3.
What are the key properties of [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate?
[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate has a molecular weight of 356.85 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate is sourced from PubChem (CID 122583315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).