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

C18H30N2O3 — CID 177178967

IUPAC5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane
SMILESCCC.CCCOc1ccc2c(c1)N(C)CC(=O)NC(CO)C2
InChIInChI=1S/C15H22N2O3.C3H8/c1-3-6-20-13-5-4-11-7-12(10-18)16-15(19)9-17(2)14(11)8-13;1-3-2/h4-5,8,12,18H,3,6-7,9-10H2,1-2H3,(H,16,19);3H2,1-2H3
InChIKeyXNKKIGYSBBASGY-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.36
Rot. Bonds4

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

5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane (PubChem CID 177178967) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane
PubChem CID177178967
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane
SMILESCCC.CCCOc1ccc2c(c1)N(C)CC(=O)NC(CO)C2
InChIInChI=1S/C15H22N2O3.C3H8/c1-3-6-20-13-5-4-11-7-12(10-18)16-15(19)9-17(2)14(11)8-13;1-3-2/h4-5,8,12,18H,3,6-7,9-10H2,1-2H3,(H,16,19);3H2,1-2H3
InChIKeyXNKKIGYSBBASGY-UHFFFAOYSA-N
XLogP2.36
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane?
The IUPAC name of 5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane (CID 177178967) is 5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane.
What is the SMILES notation for 5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane?
The canonical SMILES for 5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane is CCC.CCCOc1ccc2c(c1)N(C)CC(=O)NC(CO)C2.
What is the InChIKey of 5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane?
The InChIKey is XNKKIGYSBBASGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.C3H8/c1-3-6-20-13-5-4-11-7-12(10-18)16-15(19)9-17(2)14(11)8-13;1-3-2/h4-5,8,12,18H,3,6-7,9-10H2,1-2H3,(H,16,19);3H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane?
5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane has a molecular weight of 322.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane is sourced from PubChem (CID 177178967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).