4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide

C19H26N2O3 — CID 91943000

IUPAC4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide
SMILESCCc1ccc(C(C)=CC(=O)NCC2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C19H26N2O3/c1-3-15-4-6-16(7-5-15)14(2)12-17(22)21-13-19(18(20)23)8-10-24-11-9-19/h4-7,12H,3,8-11,13H2,1-2H3,(H2,20,23)(H,21,22)
InChIKeyVQBXUVIUNLDNFC-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.05
Rot. Bonds6

About 4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide

4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide (PubChem CID 91943000) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide
PubChem CID91943000
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide
SMILESCCc1ccc(C(C)=CC(=O)NCC2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C19H26N2O3/c1-3-15-4-6-16(7-5-15)14(2)12-17(22)21-13-19(18(20)23)8-10-24-11-9-19/h4-7,12H,3,8-11,13H2,1-2H3,(H2,20,23)(H,21,22)
InChIKeyVQBXUVIUNLDNFC-UHFFFAOYSA-N
XLogP2.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide (CID 91943000) is 4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide is CCc1ccc(C(C)=CC(=O)NCC2(C(N)=O)CCOCC2)cc1.
What is the InChIKey of 4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide?
The InChIKey is VQBXUVIUNLDNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-3-15-4-6-16(7-5-15)14(2)12-17(22)21-13-19(18(20)23)8-10-24-11-9-19/h4-7,12H,3,8-11,13H2,1-2H3,(H2,20,23)(H,21,22).
What are the key properties of 4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide?
4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-ethylphenyl)but-2-enoylamino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 91943000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).