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

C23H26N3O3+ — CID 9046801

IUPACN-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESN#CCc1ccc(NC(=O)C[NH+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C23H25N3O3/c24-11-10-17-4-7-19(8-5-17)25-23(27)16-26-12-1-3-20(26)18-6-9-21-22(15-18)29-14-2-13-28-21/h4-9,15,20H,1-3,10,12-14,16H2,(H,25,27)/p+1/t20-/m0/s1
InChIKeyZRJQRAPZSZFJQN-FQEVSTJZSA-O
MW392.48 g/mol
LogP2.27
Rot. Bonds5

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

N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 9046801) has the molecular formula C23H26N3O3+ and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID9046801
Molecular FormulaC23H26N3O3+
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESN#CCc1ccc(NC(=O)C[NH+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C23H25N3O3/c24-11-10-17-4-7-19(8-5-17)25-23(27)16-26-12-1-3-20(26)18-6-9-21-22(15-18)29-14-2-13-28-21/h4-9,15,20H,1-3,10,12-14,16H2,(H,25,27)/p+1/t20-/m0/s1
InChIKeyZRJQRAPZSZFJQN-FQEVSTJZSA-O
XLogP2.27
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-nitrophenyl)acetamide
CID 9445338
N-(2-cyanophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434602
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8726662
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-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8795952
N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434626
2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 9363005
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-(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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide (CID 9046801) is N-[4-(cyanomethyl)phenyl]-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-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide is N#CCc1ccc(NC(=O)C[NH+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is ZRJQRAPZSZFJQN-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H25N3O3/c24-11-10-17-4-7-19(8-5-17)25-23(27)16-26-12-1-3-20(26)18-6-9-21-22(15-18)29-14-2-13-28-21/h4-9,15,20H,1-3,10,12-14,16H2,(H,25,27)/p+1/t20-/m0/s1.
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide?
N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 392.48 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9046801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).