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

C25H33N2O3+ — CID 11935843

IUPAC(2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide
SMILESCCN(CC)C(=O)[C@H](c1ccccc1)[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H32N2O3/c1-3-26(4-2)25(28)24(19-10-6-5-7-11-19)27-15-8-12-21(27)20-13-14-22-23(18-20)30-17-9-16-29-22/h5-7,10-11,13-14,18,21,24H,3-4,8-9,12,15-17H2,1-2H3/p+1/t21-,24+/m1/s1
InChIKeyOONFLJARMUMZKP-QPPBQGQZSA-O
MW409.55 g/mol
LogP3.18
Rot. Bonds6

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

(2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide (PubChem CID 11935843) has the molecular formula C25H33N2O3+ and a molecular weight of 409.55 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide
PubChem CID11935843
Molecular FormulaC25H33N2O3+
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name(2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide
SMILESCCN(CC)C(=O)[C@H](c1ccccc1)[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H32N2O3/c1-3-26(4-2)25(28)24(19-10-6-5-7-11-19)27-15-8-12-21(27)20-13-14-22-23(18-20)30-17-9-16-29-22/h5-7,10-11,13-14,18,21,24H,3-4,8-9,12,15-17H2,1-2H3/p+1/t21-,24+/m1/s1
InChIKeyOONFLJARMUMZKP-QPPBQGQZSA-O
XLogP3.18
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135830074
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-ium-1-yl]-N-prop-2-ynylacetamide
CID 8795952
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-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 26515050
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2-methyl-1-phenylpropyl)amino]ethanone
CID 78817734
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-ethyl-N-phenylacetamide
CID 47014042
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
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
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
N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 25440542
N-(2-cyanophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434602

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide (CID 11935843) is (2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide is CCN(CC)C(=O)[C@H](c1ccccc1)[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide?
The InChIKey is OONFLJARMUMZKP-QPPBQGQZSA-O. The full InChI is InChI=1S/C25H32N2O3/c1-3-26(4-2)25(28)24(19-10-6-5-7-11-19)27-15-8-12-21(27)20-13-14-22-23(18-20)30-17-9-16-29-22/h5-7,10-11,13-14,18,21,24H,3-4,8-9,12,15-17H2,1-2H3/p+1/t21-,24+/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide?
(2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide has a molecular weight of 409.55 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide is sourced from PubChem (CID 11935843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).