3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

C19H28N2O5 — CID 56755449

IUPAC3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
SMILESCOCCN1CCCC(O)(CNCc2ccc3c(c2)OCCCO3)C1=O
InChIInChI=1S/C19H28N2O5/c1-24-11-8-21-7-2-6-19(23,18(21)22)14-20-13-15-4-5-16-17(12-15)26-10-3-9-25-16/h4-5,12,20,23H,2-3,6-11,13-14H2,1H3
InChIKeyVMXMPCCSCMVWEI-UHFFFAOYSA-N
MW364.44 g/mol
LogP0.94
Rot. Bonds7

About 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one (PubChem CID 56755449) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one.

Molecular Properties

Compound Name3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
PubChem CID56755449
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
SMILESCOCCN1CCCC(O)(CNCc2ccc3c(c2)OCCCO3)C1=O
InChIInChI=1S/C19H28N2O5/c1-24-11-8-21-7-2-6-19(23,18(21)22)14-20-13-15-4-5-16-17(12-15)26-10-3-9-25-16/h4-5,12,20,23H,2-3,6-11,13-14H2,1H3
InChIKeyVMXMPCCSCMVWEI-UHFFFAOYSA-N
XLogP0.94
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one with MolForge

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Related Compounds

(3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one
CID 95210595
3-hydroxy-1-(2-methoxyethyl)-3-[(propan-2-ylamino)methyl]piperidin-2-one
CID 45190640
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]methanamine
CID 103802392
(3S)-3-hydroxy-1-(2-methoxyethyl)-3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-2-one
CID 95210577
1-[2-(1,3-benzodioxol-5-yl)acetyl]-9-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162631408
(3R)-3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
CID 25381737
(3R)-3-[(cyclooctylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
CID 26391310
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
CID 60870690
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 131657593
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 17056671
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide
CID 60869546

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one?
The IUPAC name of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one (CID 56755449) is 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one.
What is the SMILES notation for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one?
The canonical SMILES for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one is COCCN1CCCC(O)(CNCc2ccc3c(c2)OCCCO3)C1=O.
What is the InChIKey of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one?
The InChIKey is VMXMPCCSCMVWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-24-11-8-21-7-2-6-19(23,18(21)22)14-20-13-15-4-5-16-17(12-15)26-10-3-9-25-16/h4-5,12,20,23H,2-3,6-11,13-14H2,1H3.
What are the key properties of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one?
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one has a molecular weight of 364.44 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one is sourced from PubChem (CID 56755449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).