ethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate

C17H23NO3 — CID 64578726

IUPACethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1c(CC)oc2ccccc12
InChIInChI=1S/C17H23NO3/c1-3-15-14(13-8-5-6-9-16(13)21-15)12-18-11-7-10-17(19)20-4-2/h5-6,8-9,18H,3-4,7,10-12H2,1-2H3
InChIKeyLIKNZVVQKKZQQT-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.43
Rot. Bonds8

About ethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate

ethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate (PubChem CID 64578726) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate
PubChem CID64578726
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1c(CC)oc2ccccc12
InChIInChI=1S/C17H23NO3/c1-3-15-14(13-8-5-6-9-16(13)21-15)12-18-11-7-10-17(19)20-4-2/h5-6,8-9,18H,3-4,7,10-12H2,1-2H3
InChIKeyLIKNZVVQKKZQQT-UHFFFAOYSA-N
XLogP3.43
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-ethyl-1-benzofuran-3-yl)methyl]ethane-1,2-diamine
CID 60888739
N-[(2-ethyl-1-benzofuran-3-yl)methyl]pentan-1-amine
CID 43226064
ethyl 4-(1-benzofuran-3-ylmethylamino)butanoate
CID 80702154
ethyl 4-[(2,6-difluorophenyl)methylamino]butanoate
CID 64579101
1-cyclohexyl-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine
CID 43226082
methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate
CID 43494618
1-[(2-ethyl-1-benzofuran-3-yl)methylamino]propan-2-ol
CID 43226104
ethyl 4-(1-benzothiophen-3-ylmethylamino)butanoate
CID 64578346
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-ethoxypropan-1-amine
CID 43392217
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-2-pyridin-4-ylethanamine
CID 60902981
ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate
CID 65072383
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate (CID 64578726) is ethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate is CCOC(=O)CCCNCc1c(CC)oc2ccccc12.
What is the InChIKey of ethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate?
The InChIKey is LIKNZVVQKKZQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-15-14(13-8-5-6-9-16(13)21-15)12-18-11-7-10-17(19)20-4-2/h5-6,8-9,18H,3-4,7,10-12H2,1-2H3.
What are the key properties of ethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate?
ethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate has a molecular weight of 289.38 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-ethyl-1-benzofuran-3-yl)methylamino]butanoate is sourced from PubChem (CID 64578726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).