5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide

C22H27N3O2 — CID 68506820

IUPAC5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C22H27N3O2/c1-2-23-22(26)21-9-8-20(15-24-21)27-19-7-6-16-10-12-25(18-4-3-5-18)13-11-17(16)14-19/h6-9,14-15,18H,2-5,10-13H2,1H3,(H,23,26)
InChIKeyZKLYQVGQKCJXRD-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.58
Rot. Bonds5

About 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide

5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide (PubChem CID 68506820) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide
PubChem CID68506820
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C22H27N3O2/c1-2-23-22(26)21-9-8-20(15-24-21)27-19-7-6-16-10-12-25(18-4-3-5-18)13-11-17(16)14-19/h6-9,14-15,18H,2-5,10-13H2,1H3,(H,23,26)
InChIKeyZKLYQVGQKCJXRD-UHFFFAOYSA-N
XLogP3.58
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide?
The IUPAC name of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide (CID 68506820) is 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide?
The canonical SMILES for 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide is CCNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1.
What is the InChIKey of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide?
The InChIKey is ZKLYQVGQKCJXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-2-23-22(26)21-9-8-20(15-24-21)27-19-7-6-16-10-12-25(18-4-3-5-18)13-11-17(16)14-19/h6-9,14-15,18H,2-5,10-13H2,1H3,(H,23,26).
What are the key properties of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide?
5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethylpyridine-2-carboxamide is sourced from PubChem (CID 68506820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).