N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide

C23H28N2O4 — CID 40810312

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
SMILESCOc1ccc([C@@H]2CCCCCN2CC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H28N2O4/c1-27-19-9-7-18(8-10-19)20-5-3-2-4-12-25(20)15-23(26)24-14-17-6-11-21-22(13-17)29-16-28-21/h6-11,13,20H,2-5,12,14-16H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyJSUSAUUDTGPJDJ-FQEVSTJZSA-N
MW396.49 g/mol
LogP3.66
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide (PubChem CID 40810312) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
PubChem CID40810312
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
SMILESCOc1ccc([C@@H]2CCCCCN2CC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H28N2O4/c1-27-19-9-7-18(8-10-19)20-5-3-2-4-12-25(20)15-23(26)24-14-17-6-11-21-22(13-17)29-16-28-21/h6-11,13,20H,2-5,12,14-16H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyJSUSAUUDTGPJDJ-FQEVSTJZSA-N
XLogP3.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 41083446
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 34475013
N-[(4-fluorophenyl)methyl]-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 17402111
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583381
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227
2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-propylacetamide
CID 47117656
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclohexylphenoxy)acetamide
CID 1128081
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
2-[2-(4-methoxyphenyl)azepan-1-yl]-N-pentan-3-ylacetamide
CID 18094941
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46693300
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592483
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide (CID 40810312) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide is COc1ccc([C@@H]2CCCCCN2CC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide?
The InChIKey is JSUSAUUDTGPJDJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-27-19-9-7-18(8-10-19)20-5-3-2-4-12-25(20)15-23(26)24-14-17-6-11-21-22(13-17)29-16-28-21/h6-11,13,20H,2-5,12,14-16H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide has a molecular weight of 396.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide is sourced from PubChem (CID 40810312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).