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

C22H25ClN2O2 — CID 10317899

IUPAC3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)c(Cl)c1
InChIInChI=1S/C22H25ClN2O2/c1-24-22(26)17-6-8-21(20(23)14-17)27-19-7-5-15-9-11-25(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,24,26)
InChIKeyWLNIAPWQMKHLPA-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.45
Rot. Bonds4

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

3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide (PubChem CID 10317899) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide
PubChem CID10317899
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)c(Cl)c1
InChIInChI=1S/C22H25ClN2O2/c1-24-22(26)17-6-8-21(20(23)14-17)27-19-7-5-15-9-11-25(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,24,26)
InChIKeyWLNIAPWQMKHLPA-UHFFFAOYSA-N
XLogP4.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide?
The IUPAC name of 3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide (CID 10317899) is 3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide?
The canonical SMILES for 3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide is CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide?
The InChIKey is WLNIAPWQMKHLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-24-22(26)17-6-8-21(20(23)14-17)27-19-7-5-15-9-11-25(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,24,26).
What are the key properties of 3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide?
3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide has a molecular weight of 384.91 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide is sourced from PubChem (CID 10317899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).