N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide

C18H17N3O2 — CID 90576987

IUPACN-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1cnccn1
InChIInChI=1S/C18H17N3O2/c1-2-7-15-8-3-4-9-17(15)23-13-6-5-10-21-18(22)16-14-19-11-12-20-16/h2-4,8-9,11-12,14H,1,7,10,13H2,(H,21,22)
InChIKeyKMUATWHYAUSDNU-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.02
Rot. Bonds6

About N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide

N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide (PubChem CID 90576987) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide
PubChem CID90576987
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC NameN-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1cnccn1
InChIInChI=1S/C18H17N3O2/c1-2-7-15-8-3-4-9-17(15)23-13-6-5-10-21-18(22)16-14-19-11-12-20-16/h2-4,8-9,11-12,14H,1,7,10,13H2,(H,21,22)
InChIKeyKMUATWHYAUSDNU-UHFFFAOYSA-N
XLogP2.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide
CID 90576807
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758
5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
CID 90576815
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576857
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964
3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576879
2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576885

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide?
The IUPAC name of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide (CID 90576987) is N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide is C=CCc1ccccc1OCC#CCNC(=O)c1cnccn1.
What is the InChIKey of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide?
The InChIKey is KMUATWHYAUSDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-2-7-15-8-3-4-9-17(15)23-13-6-5-10-21-18(22)16-14-19-11-12-20-16/h2-4,8-9,11-12,14H,1,7,10,13H2,(H,21,22).
What are the key properties of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide?
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide is sourced from PubChem (CID 90576987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).