7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

C18H28N2O3 — CID 110201060

IUPAC7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)C(O)CCCCCN2C
InChIInChI=1S/C18H28N2O3/c1-20-11-5-3-4-7-17(21)15-13-14(8-9-16(15)20)18(22)19-10-6-12-23-2/h8-9,13,17,21H,3-7,10-12H2,1-2H3,(H,19,22)
InChIKeyDRHFFOWXCRUPIT-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.50
Rot. Bonds5

About 7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (PubChem CID 110201060) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.

Molecular Properties

Compound Name7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
PubChem CID110201060
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)C(O)CCCCCN2C
InChIInChI=1S/C18H28N2O3/c1-20-11-5-3-4-7-17(21)15-13-14(8-9-16(15)20)18(22)19-10-6-12-23-2/h8-9,13,17,21H,3-7,10-12H2,1-2H3,(H,19,22)
InChIKeyDRHFFOWXCRUPIT-UHFFFAOYSA-N
XLogP2.50
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The IUPAC name of 7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (CID 110201060) is 7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.
What is the SMILES notation for 7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The canonical SMILES for 7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is COCCCNC(=O)c1ccc2c(c1)C(O)CCCCCN2C.
What is the InChIKey of 7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The InChIKey is DRHFFOWXCRUPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-20-11-5-3-4-7-17(21)15-13-14(8-9-16(15)20)18(22)19-10-6-12-23-2/h8-9,13,17,21H,3-7,10-12H2,1-2H3,(H,19,22).
What are the key properties of 7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide has a molecular weight of 320.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-N-(3-methoxypropyl)-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is sourced from PubChem (CID 110201060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).