5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane

C26H39N3O3 — CID 177178283

IUPAC5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane
SMILESCC(C)NCc1ccc(COc2ccc3c(c2)N(C)CC(=O)NC(CO)C3)cc1.CCC
InChIInChI=1S/C23H31N3O3.C3H8/c1-16(2)24-12-17-4-6-18(7-5-17)15-29-21-9-8-19-10-20(14-27)25-23(28)13-26(3)22(19)11-21;1-3-2/h4-9,11,16,20,24,27H,10,12-15H2,1-3H3,(H,25,28);3H2,1-2H3
InChIKeyIDQSRZRFAMXJMX-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.65
Rot. Bonds7

About 5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane

5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane (PubChem CID 177178283) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane
PubChem CID177178283
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane
SMILESCC(C)NCc1ccc(COc2ccc3c(c2)N(C)CC(=O)NC(CO)C3)cc1.CCC
InChIInChI=1S/C23H31N3O3.C3H8/c1-16(2)24-12-17-4-6-18(7-5-17)15-29-21-9-8-19-10-20(14-27)25-23(28)13-26(3)22(19)11-21;1-3-2/h4-9,11,16,20,24,27H,10,12-15H2,1-3H3,(H,25,28);3H2,1-2H3
InChIKeyIDQSRZRFAMXJMX-UHFFFAOYSA-N
XLogP3.65
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 177178495
(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
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
N-[[4-[(4-methoxyphenoxy)methyl]phenyl]methyl]propan-2-amine
CID 62459407
N-[[4-[(4-bromophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 63497866
N-[[4-[(3-bromophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 63498401
(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
(2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-methylimidazolidin-4-one
CID 97228892
N-[[4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-2-amine
CID 116793098
1-methyl-6-(pyridin-3-ylmethoxy)-2,3-dihydroindole
CID 118567165
N-[[6-[(1-methylpyrazol-4-yl)oxymethyl]-3-pyridinyl]methyl]propan-2-amine
CID 116793594

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane?
The IUPAC name of 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) is 5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane.
What is the SMILES notation for 5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane?
The canonical SMILES for 5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane is CC(C)NCc1ccc(COc2ccc3c(c2)N(C)CC(=O)NC(CO)C3)cc1.CCC.
What is the InChIKey of 5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane?
The InChIKey is IDQSRZRFAMXJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3.C3H8/c1-16(2)24-12-17-4-6-18(7-5-17)15-29-21-9-8-19-10-20(14-27)25-23(28)13-26(3)22(19)11-21;1-3-2/h4-9,11,16,20,24,27H,10,12-15H2,1-3H3,(H,25,28);3H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane?
5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane has a molecular weight of 441.62 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane is sourced from PubChem (CID 177178283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).