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

C24H31N2O5+ — CID 9434858

IUPAC2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[NH+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1OC
InChIInChI=1S/C24H30N2O5/c1-28-20-8-6-17(13-22(20)29-2)15-25-24(27)16-26-10-3-5-19(26)18-7-9-21-23(14-18)31-12-4-11-30-21/h6-9,13-14,19H,3-5,10-12,15-16H2,1-2H3,(H,25,27)/p+1/t19-/m0/s1
InChIKeyFBVHBYHHAQWNSL-IBGZPJMESA-O
MW427.52 g/mol
LogP1.90
Rot. Bonds7

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

2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 9434858) has the molecular formula C24H31N2O5+ and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID9434858
Molecular FormulaC24H31N2O5+
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[NH+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1OC
InChIInChI=1S/C24H30N2O5/c1-28-20-8-6-17(13-22(20)29-2)15-25-24(27)16-26-10-3-5-19(26)18-7-9-21-23(14-18)31-12-4-11-30-21/h6-9,13-14,19H,3-5,10-12,15-16H2,1-2H3,(H,25,27)/p+1/t19-/m0/s1
InChIKeyFBVHBYHHAQWNSL-IBGZPJMESA-O
XLogP1.90
TPSA70.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8831363
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8795952
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
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-naphthalen-1-ylacetamide
CID 9444756
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434626
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-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide
CID 9392478
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9444706
2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 9363005

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 9434858) is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[NH+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1OC.
What is the InChIKey of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is FBVHBYHHAQWNSL-IBGZPJMESA-O. The full InChI is InChI=1S/C24H30N2O5/c1-28-20-8-6-17(13-22(20)29-2)15-25-24(27)16-26-10-3-5-19(26)18-7-9-21-23(14-18)31-12-4-11-30-21/h6-9,13-14,19H,3-5,10-12,15-16H2,1-2H3,(H,25,27)/p+1/t19-/m0/s1.
What are the key properties of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 427.52 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 9434858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).