N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide

C23H27ClN2O4 — CID 86972373

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCCC(COc2ccccc2)C1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C23H27ClN2O4/c24-19-12-21-22(29-11-5-10-28-21)13-20(19)25-23(27)15-26-9-4-6-17(14-26)16-30-18-7-2-1-3-8-18/h1-3,7-8,12-13,17H,4-6,9-11,14-16H2,(H,25,27)
InChIKeyQQZFHGZUOYKZED-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.23
Rot. Bonds6

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide (PubChem CID 86972373) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
PubChem CID86972373
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCCC(COc2ccccc2)C1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C23H27ClN2O4/c24-19-12-21-22(29-11-5-10-28-21)13-20(19)25-23(27)15-26-9-4-6-17(14-26)16-30-18-7-2-1-3-8-18/h1-3,7-8,12-13,17H,4-6,9-11,14-16H2,(H,25,27)
InChIKeyQQZFHGZUOYKZED-UHFFFAOYSA-N
XLogP4.23
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide
CID 95786455
N-(2,5-dimethylphenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972182
N-(2,3-dimethylphenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972219
N-(3-methylphenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972186
N-(3,4-difluorophenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972309
N-(4-fluorophenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972270
methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate
CID 86972356
2-[3-(phenoxymethyl)piperidin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 86972171
N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972224
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]acetamide
CID 55739344
N-methyl-2-[3-(phenoxymethyl)piperidin-1-yl]-N-phenylacetamide
CID 86972191
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide
CID 87022066

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide (CID 86972373) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide is O=C(CN1CCCC(COc2ccccc2)C1)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide?
The InChIKey is QQZFHGZUOYKZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c24-19-12-21-22(29-11-5-10-28-21)13-20(19)25-23(27)15-26-9-4-6-17(14-26)16-30-18-7-2-1-3-8-18/h1-3,7-8,12-13,17H,4-6,9-11,14-16H2,(H,25,27).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide has a molecular weight of 430.93 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 86972373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).