3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide

C29H34N2O4 — CID 58485623

IUPAC3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cccc(-c2cccc3cc(C(=O)C[C@@H]4CN5CCC4CC5)oc23)c1
InChIInChI=1S/C29H34N2O4/c1-2-34-15-5-12-30-29(33)23-8-3-6-21(16-23)25-9-4-7-22-18-27(35-28(22)25)26(32)17-24-19-31-13-10-20(24)11-14-31/h3-4,6-9,16,18,20,24H,2,5,10-15,17,19H2,1H3,(H,30,33)/t24-/m1/s1
InChIKeyKKBNPUIYVPPKFF-XMMPIXPASA-N
MW474.60 g/mol
LogP5.17
Rot. Bonds10

About 3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide

3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide (PubChem CID 58485623) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide.

Molecular Properties

Compound Name3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide
PubChem CID58485623
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cccc(-c2cccc3cc(C(=O)C[C@@H]4CN5CCC4CC5)oc23)c1
InChIInChI=1S/C29H34N2O4/c1-2-34-15-5-12-30-29(33)23-8-3-6-21(16-23)25-9-4-7-22-18-27(35-28(22)25)26(32)17-24-19-31-13-10-20(24)11-14-31/h3-4,6-9,16,18,20,24H,2,5,10-15,17,19H2,1H3,(H,30,33)/t24-/m1/s1
InChIKeyKKBNPUIYVPPKFF-XMMPIXPASA-N
XLogP5.17
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone
CID 58485546
N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide
CID 58485507
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314320
3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride
CID 67313952
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide
CID 142838813
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-methoxyphenyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 67313686
7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 58675161
1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076552
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone
CID 58485634
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophen-2-yl]ethanone
CID 58485549
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 58675167
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314782

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide?
The IUPAC name of 3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide (CID 58485623) is 3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide.
What is the SMILES notation for 3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide?
The canonical SMILES for 3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide is CCOCCCNC(=O)c1cccc(-c2cccc3cc(C(=O)C[C@@H]4CN5CCC4CC5)oc23)c1.
What is the InChIKey of 3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide?
The InChIKey is KKBNPUIYVPPKFF-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34N2O4/c1-2-34-15-5-12-30-29(33)23-8-3-6-21(16-23)25-9-4-7-22-18-27(35-28(22)25)26(32)17-24-19-31-13-10-20(24)11-14-31/h3-4,6-9,16,18,20,24H,2,5,10-15,17,19H2,1H3,(H,30,33)/t24-/m1/s1.
What are the key properties of 3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide?
3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide has a molecular weight of 474.60 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 58485623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).