N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide

C23H27ClN2O3 — CID 41193616

IUPACN-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)NCCc1cccc(Cl)c1
InChIInChI=1S/C23H27ClN2O3/c24-19-5-1-4-17(14-19)9-10-25-23(27)16-26-11-2-6-20(26)18-7-8-21-22(15-18)29-13-3-12-28-21/h1,4-5,7-8,14-15,20H,2-3,6,9-13,16H2,(H,25,27)/t20-/m0/s1
InChIKeyTWRABBXUDRTAJR-FQEVSTJZSA-N
MW414.93 g/mol
LogP4.00
Rot. Bonds6

About N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide

N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide (PubChem CID 41193616) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
PubChem CID41193616
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)NCCc1cccc(Cl)c1
InChIInChI=1S/C23H27ClN2O3/c24-19-5-1-4-17(14-19)9-10-25-23(27)16-26-11-2-6-20(26)18-7-8-21-22(15-18)29-13-3-12-28-21/h1,4-5,7-8,14-15,20H,2-3,6,9-13,16H2,(H,25,27)/t20-/m0/s1
InChIKeyTWRABBXUDRTAJR-FQEVSTJZSA-N
XLogP4.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 40985153
N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 110767505
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-[2-(3-chlorophenyl)ethyl]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62734415
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9434707
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9434621
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 51199623
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 11933479
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 11933477

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide (CID 41193616) is N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide is O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)NCCc1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is TWRABBXUDRTAJR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c24-19-5-1-4-17(14-19)9-10-25-23(27)16-26-11-2-6-20(26)18-7-8-21-22(15-18)29-13-3-12-28-21/h1,4-5,7-8,14-15,20H,2-3,6,9-13,16H2,(H,25,27)/t20-/m0/s1.
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 414.93 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 41193616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).