2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide

C28H45N3O3 — CID 142122285

IUPAC2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)CCO3)CC1CCN(CC)C(C)=O
InChIInChI=1S/C28H45N3O3/c1-5-8-14-30(15-9-6-2)28(33)21-31-20-25(19-26(31)12-16-29(7-3)22(4)32)23-10-11-27-24(18-23)13-17-34-27/h10-11,18,25-26H,5-9,12-17,19-21H2,1-4H3
InChIKeyNNUVIVVQUXESOY-UHFFFAOYSA-N
MW471.69 g/mol
LogP4.47
Rot. Bonds13

About 2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide

2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide (PubChem CID 142122285) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 g/mol. Its IUPAC name is 2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide.

Molecular Properties

Compound Name2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide
PubChem CID142122285
Molecular FormulaC28H45N3O3
Molecular Weight471.69 g/mol
Exact Mass471.35
IUPAC Name2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)CCO3)CC1CCN(CC)C(C)=O
InChIInChI=1S/C28H45N3O3/c1-5-8-14-30(15-9-6-2)28(33)21-31-20-25(19-26(31)12-16-29(7-3)22(4)32)23-10-11-27-24(18-23)13-17-34-27/h10-11,18,25-26H,5-9,12-17,19-21H2,1-4H3
InChIKeyNNUVIVVQUXESOY-UHFFFAOYSA-N
XLogP4.47
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide
CID 142120134
2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
CID 20869780
N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 142120830
(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
CID 58849320
(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
CID 54247771
2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
CID 142120366
(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 58848441
2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide
CID 142121958
(2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2R)-2-methylpentyl]pyrrolidine-3-carboxylic acid
CID 163857872
(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 58848258
2-[4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-methyl-3-[(Z)-prop-1-enyl]iminopentyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide
CID 142122260
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 11827489

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide?
The IUPAC name of 2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide (CID 142122285) is 2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide.
What is the SMILES notation for 2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide?
The canonical SMILES for 2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide is CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)CCO3)CC1CCN(CC)C(C)=O.
What is the InChIKey of 2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide?
The InChIKey is NNUVIVVQUXESOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O3/c1-5-8-14-30(15-9-6-2)28(33)21-31-20-25(19-26(31)12-16-29(7-3)22(4)32)23-10-11-27-24(18-23)13-17-34-27/h10-11,18,25-26H,5-9,12-17,19-21H2,1-4H3.
What are the key properties of 2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide?
2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide has a molecular weight of 471.69 g/mol, XLogP of 4.47, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide is sourced from PubChem (CID 142122285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).