1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone

C16H20N2O3 — CID 23545566

IUPAC1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone
SMILESNC1CCN(C(=O)COCCc2ccc3occc3c2)C1
InChIInChI=1S/C16H20N2O3/c17-14-3-6-18(10-14)16(19)11-20-7-4-12-1-2-15-13(9-12)5-8-21-15/h1-2,5,8-9,14H,3-4,6-7,10-11,17H2
InChIKeyKAIOURRQUGCQNJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.55
Rot. Bonds5

About 1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone

1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone (PubChem CID 23545566) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone
PubChem CID23545566
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone
SMILESNC1CCN(C(=O)COCCc2ccc3occc3c2)C1
InChIInChI=1S/C16H20N2O3/c17-14-3-6-18(10-14)16(19)11-20-7-4-12-1-2-15-13(9-12)5-8-21-15/h1-2,5,8-9,14H,3-4,6-7,10-11,17H2
InChIKeyKAIOURRQUGCQNJ-UHFFFAOYSA-N
XLogP1.55
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.55
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

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride
CID 119486723
(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid
CID 168737389
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-(3-aminopiperidin-1-yl)-2-propoxyethanone;hydrochloride
CID 119378739
(3-aminopyrrolidin-1-yl)-(1-benzofuran-2-yl)methanone;hydrochloride
CID 119482537
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
7-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 119412010
1-(3-aminopyrrolidin-1-yl)-2-(1H-indol-6-yl)ethanone
CID 112530782
1-(3-aminopyrrolidin-1-yl)-2-(furan-2-yl)ethanone
CID 83619262
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119411617
4-(1-benzofuran-5-yl)butan-2-one
CID 70511812
1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione
CID 58234278

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone (CID 23545566) is 1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone is NC1CCN(C(=O)COCCc2ccc3occc3c2)C1.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone?
The InChIKey is KAIOURRQUGCQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-14-3-6-18(10-14)16(19)11-20-7-4-12-1-2-15-13(9-12)5-8-21-15/h1-2,5,8-9,14H,3-4,6-7,10-11,17H2.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone?
1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone has a molecular weight of 288.35 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone is sourced from PubChem (CID 23545566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).