N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide

C15H17NO3 — CID 91939404

IUPACN-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide
SMILESCC=CC(=O)NCC#CCOc1ccccc1OC
InChIInChI=1S/C15H17NO3/c1-3-8-15(17)16-11-6-7-12-19-14-10-5-4-9-13(14)18-2/h3-5,8-10H,11-12H2,1-2H3,(H,16,17)
InChIKeyDNVKXIVGCXBKNR-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.77
Rot. Bonds5

About N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide

N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide (PubChem CID 91939404) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide.

Molecular Properties

Compound NameN-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide
PubChem CID91939404
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC NameN-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide
SMILESCC=CC(=O)NCC#CCOc1ccccc1OC
InChIInChI=1S/C15H17NO3/c1-3-8-15(17)16-11-6-7-12-19-14-10-5-4-9-13(14)18-2/h3-5,8-10H,11-12H2,1-2H3,(H,16,17)
InChIKeyDNVKXIVGCXBKNR-UHFFFAOYSA-N
XLogP1.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-methoxyphenoxy)but-2-ynyl]pentanamide
CID 90575522
(E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 90574858
N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide
CID 90575523
N-[4-(2-methoxyphenoxy)but-2-ynyl]pent-4-enamide
CID 71802876
2-(4-ethoxyphenoxy)-N-[4-(2-methoxyphenoxy)but-2-ynyl]acetamide
CID 90575591
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695
2-(4-fluorophenoxy)-N-[4-(2-methoxyphenoxy)but-2-ynyl]acetamide
CID 71802909
2-cyclohexyl-N-[4-(2-methoxyphenoxy)but-2-ynyl]acetamide
CID 90575527
5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide
CID 71802916
N-[4-(2-methoxyphenoxy)but-2-ynyl]ethanesulfonamide
CID 90575710
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 71802921
3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide
CID 71802933

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide?
The IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide (CID 91939404) is N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide.
What is the SMILES notation for N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide?
The canonical SMILES for N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide is CC=CC(=O)NCC#CCOc1ccccc1OC.
What is the InChIKey of N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide?
The InChIKey is DNVKXIVGCXBKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-8-15(17)16-11-6-7-12-19-14-10-5-4-9-13(14)18-2/h3-5,8-10H,11-12H2,1-2H3,(H,16,17).
What are the key properties of N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide?
N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide has a molecular weight of 259.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide is sourced from PubChem (CID 91939404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).