[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate

C22H23NO5 — CID 18202196

IUPAC[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
SMILESC#CC(CC)(CC)NC(=O)COC(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1
InChIInChI=1S/C22H23NO5/c1-5-22(6-2,7-3)23-20(25)14-27-21(26)19-13-12-18(28-19)17-10-8-16(9-11-17)15(4)24/h1,8-13H,6-7,14H2,2-4H3,(H,23,25)
InChIKeyDHCBIBINASLCDH-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.61
Rot. Bonds8

About [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate

[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate (PubChem CID 18202196) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
PubChem CID18202196
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
SMILESC#CC(CC)(CC)NC(=O)COC(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1
InChIInChI=1S/C22H23NO5/c1-5-22(6-2,7-3)23-20(25)14-27-21(26)19-13-12-18(28-19)17-10-8-16(9-11-17)15(4)24/h1,8-13H,6-7,14H2,2-4H3,(H,23,25)
InChIKeyDHCBIBINASLCDH-UHFFFAOYSA-N
XLogP3.61
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 18080567
[2-oxo-2-(pentan-3-ylamino)ethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7727801
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7727726
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7727824
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7727719
(4-methoxycarbonylphenyl)methyl 5-(4-acetylphenyl)furan-2-carboxylate
CID 7728035
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7727812
(2-oxo-2-thiophen-2-ylethyl) 5-(4-acetylphenyl)furan-2-carboxylate
CID 7728134
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18202481
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7728055
5-(4-acetylphenyl)-N-[2-(ethylamino)-2-oxoethyl]furan-2-carboxamide
CID 18145659
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18202231

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate?
The IUPAC name of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate (CID 18202196) is [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate?
The canonical SMILES for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate is C#CC(CC)(CC)NC(=O)COC(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1.
What is the InChIKey of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate?
The InChIKey is DHCBIBINASLCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-5-22(6-2,7-3)23-20(25)14-27-21(26)19-13-12-18(28-19)17-10-8-16(9-11-17)15(4)24/h1,8-13H,6-7,14H2,2-4H3,(H,23,25).
What are the key properties of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate?
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate is sourced from PubChem (CID 18202196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).