methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate

C16H15NO3 — CID 103230665

IUPACmethyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate
SMILESC#Cc1cccc(NC(C)c2ccc(C(=O)OC)o2)c1
InChIInChI=1S/C16H15NO3/c1-4-12-6-5-7-13(10-12)17-11(2)14-8-9-15(20-14)16(18)19-3/h1,5-11,17H,2-3H3
InChIKeyZNZICBIRWJBRBJ-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.22
Rot. Bonds4

About methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate

methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate (PubChem CID 103230665) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate
PubChem CID103230665
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Namemethyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate
SMILESC#Cc1cccc(NC(C)c2ccc(C(=O)OC)o2)c1
InChIInChI=1S/C16H15NO3/c1-4-12-6-5-7-13(10-12)17-11(2)14-8-9-15(20-14)16(18)19-3/h1,5-11,17H,2-3H3
InChIKeyZNZICBIRWJBRBJ-UHFFFAOYSA-N
XLogP3.22
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate
CID 103240174
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate
CID 103251131
methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate
CID 107636489
2-(3-ethynylanilino)-N,N-dimethylpropanamide
CID 43116515
3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43101198
methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate
CID 106231812
2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol
CID 43200553
methyl 5-[1-(2,4-dichloroanilino)ethyl]furan-2-carboxylate
CID 103232280
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
3-ethynyl-N-(1-thiophen-2-ylethyl)aniline
CID 43189637

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate (CID 103230665) is methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate is C#Cc1cccc(NC(C)c2ccc(C(=O)OC)o2)c1.
What is the InChIKey of methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate?
The InChIKey is ZNZICBIRWJBRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-4-12-6-5-7-13(10-12)17-11(2)14-8-9-15(20-14)16(18)19-3/h1,5-11,17H,2-3H3.
What are the key properties of methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate?
methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 103230665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).