2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide

C30H34N2O2 — CID 142809097

IUPAC2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)C1CCCN(CCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C30H34N2O2/c31-29(33)30(25-8-3-1-4-9-25,26-10-5-2-6-11-26)27-12-7-18-32(20-16-27)19-15-23-13-14-28-24(22-23)17-21-34-28/h1-6,8-11,13-14,22,27H,7,12,15-21H2,(H2,31,33)
InChIKeyRYOMFCCBSKOTRG-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.74
Rot. Bonds7

About 2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide

2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide (PubChem CID 142809097) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide
PubChem CID142809097
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)C1CCCN(CCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C30H34N2O2/c31-29(33)30(25-8-3-1-4-9-25,26-10-5-2-6-11-26)27-12-7-18-32(20-16-27)19-15-23-13-14-28-24(22-23)17-21-34-28/h1-6,8-11,13-14,22,27H,7,12,15-21H2,(H2,31,33)
InChIKeyRYOMFCCBSKOTRG-UHFFFAOYSA-N
XLogP4.74
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,3-dihydroxybutanedioic acid
CID 69305923
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 19746811
2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid
CID 68649931
2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide
CID 76973416
2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide
CID 160563473
4-chloro-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 65445385
2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide
CID 67474788
2-[(3R)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 18654449
[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]-phenylmethanol
CID 111487291
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpyrrolidine
CID 173048470
2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,2-dideuterio-3H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide
CID 160563466
N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-3-yl]acetamide
CID 171130329

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide (CID 142809097) is 2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide is NC(=O)C(c1ccccc1)(c1ccccc1)C1CCCN(CCc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide?
The InChIKey is RYOMFCCBSKOTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2/c31-29(33)30(25-8-3-1-4-9-25,26-10-5-2-6-11-26)27-12-7-18-32(20-16-27)19-15-23-13-14-28-24(22-23)17-21-34-28/h1-6,8-11,13-14,22,27H,7,12,15-21H2,(H2,31,33).
What are the key properties of 2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide?
2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide has a molecular weight of 454.61 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 142809097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).