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

C21H23Cl2N2O3+ — CID 9434626

IUPACN-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H22Cl2N2O3/c22-15-5-6-16(23)17(12-15)24-21(26)13-25-8-1-3-18(25)14-4-7-19-20(11-14)28-10-2-9-27-19/h4-7,11-12,18H,1-3,8-10,13H2,(H,24,26)/p+1/t18-/m0/s1
InChIKeyMGHZJGCVTKDATP-SFHVURJKSA-O
MW422.33 g/mol
LogP3.51
Rot. Bonds4

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

N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 9434626) has the molecular formula C21H23Cl2N2O3+ and a molecular weight of 422.33 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID9434626
Molecular FormulaC21H23Cl2N2O3+
Molecular Weight422.33 g/mol
Exact Mass421.11
IUPAC NameN-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H22Cl2N2O3/c22-15-5-6-16(23)17(12-15)24-21(26)13-25-8-1-3-18(25)14-4-7-19-20(11-14)28-10-2-9-27-19/h4-7,11-12,18H,1-3,8-10,13H2,(H,24,26)/p+1/t18-/m0/s1
InChIKeyMGHZJGCVTKDATP-SFHVURJKSA-O
XLogP3.51
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9444706
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-naphthalen-1-ylacetamide
CID 9444756
N-(2-cyanophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434602
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8795952
methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
CID 9444034
N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9046801
N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9445292
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9445434
2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 9363005
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-nitrophenyl)acetamide
CID 9445338
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9434736
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8726662

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide (CID 9434626) is N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is MGHZJGCVTKDATP-SFHVURJKSA-O. The full InChI is InChI=1S/C21H22Cl2N2O3/c22-15-5-6-16(23)17(12-15)24-21(26)13-25-8-1-3-18(25)14-4-7-19-20(11-14)28-10-2-9-27-19/h4-7,11-12,18H,1-3,8-10,13H2,(H,24,26)/p+1/t18-/m0/s1.
What are the key properties of N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide?
N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 422.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9434626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).