ethyl 2-(3-ethynylanilino)pentanoate

C15H19NO2 — CID 79040775

IUPACethyl 2-(3-ethynylanilino)pentanoate
SMILESC#Cc1cccc(NC(CCC)C(=O)OCC)c1
InChIInChI=1S/C15H19NO2/c1-4-8-14(15(17)18-6-3)16-13-10-7-9-12(5-2)11-13/h2,7,9-11,14,16H,4,6,8H2,1,3H3
InChIKeySEAQTEWCAHTVCU-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.81
Rot. Bonds6

About ethyl 2-(3-ethynylanilino)pentanoate

ethyl 2-(3-ethynylanilino)pentanoate (PubChem CID 79040775) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 2-(3-ethynylanilino)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3-ethynylanilino)pentanoate
PubChem CID79040775
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethyl 2-(3-ethynylanilino)pentanoate
SMILESC#Cc1cccc(NC(CCC)C(=O)OCC)c1
InChIInChI=1S/C15H19NO2/c1-4-8-14(15(17)18-6-3)16-13-10-7-9-12(5-2)11-13/h2,7,9-11,14,16H,4,6,8H2,1,3H3
InChIKeySEAQTEWCAHTVCU-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethynylanilino)butanoic acid
CID 64669723
ethyl 2-(3-cyanoanilino)butanoate
CID 64667136
ethyl 2-(3,4-dichloroanilino)pentanoate
CID 83037604
3-ethynyl-N-hexan-2-ylaniline
CID 43755495
ethyl 2-(4-methoxy-3-methylanilino)pentanoate
CID 79040257
2-amino-N-(3-ethynylphenyl)hexanamide
CID 60852206
methyl 2-anilinopentanoate
CID 60992581
ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)pentanoate
CID 79040702
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
3-ethynyl-N-nonan-2-ylaniline
CID 43129671
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethynylanilino)pentanoate?
The IUPAC name of ethyl 2-(3-ethynylanilino)pentanoate (CID 79040775) is ethyl 2-(3-ethynylanilino)pentanoate.
What is the SMILES notation for ethyl 2-(3-ethynylanilino)pentanoate?
The canonical SMILES for ethyl 2-(3-ethynylanilino)pentanoate is C#Cc1cccc(NC(CCC)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-(3-ethynylanilino)pentanoate?
The InChIKey is SEAQTEWCAHTVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-4-8-14(15(17)18-6-3)16-13-10-7-9-12(5-2)11-13/h2,7,9-11,14,16H,4,6,8H2,1,3H3.
What are the key properties of ethyl 2-(3-ethynylanilino)pentanoate?
ethyl 2-(3-ethynylanilino)pentanoate has a molecular weight of 245.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethynylanilino)pentanoate is sourced from PubChem (CID 79040775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).