9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

C17H27N3O3 — CID 177178495

IUPAC9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCN1CC(=O)NC(CO)Cc2ccc(OCCCCCN)cc21
InChIInChI=1S/C17H27N3O3/c1-20-11-17(22)19-14(12-21)9-13-5-6-15(10-16(13)20)23-8-4-2-3-7-18/h5-6,10,14,21H,2-4,7-9,11-12,18H2,1H3,(H,19,22)
InChIKeyTVNMDFIWGXZFCV-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.66
Rot. Bonds7

About 9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (PubChem CID 177178495) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.

Molecular Properties

Compound Name9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
PubChem CID177178495
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCN1CC(=O)NC(CO)Cc2ccc(OCCCCCN)cc21
InChIInChI=1S/C17H27N3O3/c1-20-11-17(22)19-14(12-21)9-13-5-6-15(10-16(13)20)23-8-4-2-3-7-18/h5-6,10,14,21H,2-4,7-9,11-12,18H2,1H3,(H,19,22)
InChIKeyTVNMDFIWGXZFCV-UHFFFAOYSA-N
XLogP0.66
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane
CID 177178967
5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane
CID 177178283
CID 177178650
CID 177178650
O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate
CID 123753240
(2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 177178337
2-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)oxy]ethanamine
CID 84674571
(2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 177178957
3-[3-(4-aminobutoxy)phenyl]piperidine-2,6-dione
CID 164540943
5-[2-(2,3-dihydro-1H-inden-5-yloxy)ethoxy]pentan-1-amine
CID 82353669
3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine
CID 148510834
[(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate
CID 58476121
azane;8-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyloxy)octan-1-ol
CID 175067623

Frequently Asked Questions

What is the IUPAC name of 9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The IUPAC name of 9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (CID 177178495) is 9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.
What is the SMILES notation for 9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The canonical SMILES for 9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is CN1CC(=O)NC(CO)Cc2ccc(OCCCCCN)cc21.
What is the InChIKey of 9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The InChIKey is TVNMDFIWGXZFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-20-11-17(22)19-14(12-21)9-13-5-6-15(10-16(13)20)23-8-4-2-3-7-18/h5-6,10,14,21H,2-4,7-9,11-12,18H2,1H3,(H,19,22).
What are the key properties of 9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one has a molecular weight of 321.42 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is sourced from PubChem (CID 177178495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).