4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide

C20H22N2O4 — CID 172880287

IUPAC4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCOc2ccc3c(c2)CCCC(=O)N3)cc1
InChIInChI=1S/C20H22N2O4/c1-25-16-7-5-14(6-8-16)20(24)21-11-12-26-17-9-10-18-15(13-17)3-2-4-19(23)22-18/h5-10,13H,2-4,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyWDEKCKMTADVSCC-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.78
Rot. Bonds6

About 4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide

4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide (PubChem CID 172880287) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide
PubChem CID172880287
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCOc2ccc3c(c2)CCCC(=O)N3)cc1
InChIInChI=1S/C20H22N2O4/c1-25-16-7-5-14(6-8-16)20(24)21-11-12-26-17-9-10-18-15(13-17)3-2-4-19(23)22-18/h5-10,13H,2-4,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyWDEKCKMTADVSCC-UHFFFAOYSA-N
XLogP2.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.78
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 4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide (CID 172880287) is 4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide is COc1ccc(C(=O)NCCOc2ccc3c(c2)CCCC(=O)N3)cc1.
What is the InChIKey of 4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide?
The InChIKey is WDEKCKMTADVSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-16-7-5-14(6-8-16)20(24)21-11-12-26-17-9-10-18-15(13-17)3-2-4-19(23)22-18/h5-10,13H,2-4,11-12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide?
4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide has a molecular weight of 354.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide is sourced from PubChem (CID 172880287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).