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

C21H26N2O2 — CID 110201046

IUPAC7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)C(O)CCCCCN3C)cc1
InChIInChI=1S/C21H26N2O2/c1-15-7-10-17(11-8-15)22-21(25)16-9-12-19-18(14-16)20(24)6-4-3-5-13-23(19)2/h7-12,14,20,24H,3-6,13H2,1-2H3,(H,22,25)
InChIKeyUNZJUSRKVJBDDX-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.29
Rot. Bonds2

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

7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (PubChem CID 110201046) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.

Molecular Properties

Compound Name7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
PubChem CID110201046
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)C(O)CCCCCN3C)cc1
InChIInChI=1S/C21H26N2O2/c1-15-7-10-17(11-8-15)22-21(25)16-9-12-19-18(14-16)20(24)6-4-3-5-13-23(19)2/h7-12,14,20,24H,3-6,13H2,1-2H3,(H,22,25)
InChIKeyUNZJUSRKVJBDDX-UHFFFAOYSA-N
XLogP4.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The IUPAC name of 7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (CID 110201046) is 7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.
What is the SMILES notation for 7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The canonical SMILES for 7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)C(O)CCCCCN3C)cc1.
What is the InChIKey of 7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The InChIKey is UNZJUSRKVJBDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-7-10-17(11-8-15)22-21(25)16-9-12-19-18(14-16)20(24)6-4-3-5-13-23(19)2/h7-12,14,20,24H,3-6,13H2,1-2H3,(H,22,25).
What are the key properties of 7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1-methyl-N-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is sourced from PubChem (CID 110201046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).