3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H18N2O2 — CID 103313850

IUPAC3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCNc1ccc(OC2CCc3ccccc3NC2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-18-13-7-9-14(10-8-13)21-16-11-6-12-4-2-3-5-15(12)19-17(16)20/h2-5,7-10,16,18H,6,11H2,1H3,(H,19,20)
InChIKeyPWKINRMKBPBSQM-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.06
Rot. Bonds3

About 3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313850) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313850
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCNc1ccc(OC2CCc3ccccc3NC2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-18-13-7-9-14(10-8-13)21-16-11-6-12-4-2-3-5-15(12)19-17(16)20/h2-5,7-10,16,18H,6,11H2,1H3,(H,19,20)
InChIKeyPWKINRMKBPBSQM-UHFFFAOYSA-N
XLogP3.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312992
3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107661976
3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314556
3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312969
3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313648
3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312997
3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312971
N-[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]formamide
CID 168653166
3-[4-(dimethylamino)phenoxy]piperidine-2,6-dione
CID 155261508
3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313816
3-(3-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313107
3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313456

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313850) is 3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CNc1ccc(OC2CCc3ccccc3NC2=O)cc1.
What is the InChIKey of 3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is PWKINRMKBPBSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-18-13-7-9-14(10-8-13)21-16-11-6-12-4-2-3-5-15(12)19-17(16)20/h2-5,7-10,16,18H,6,11H2,1H3,(H,19,20).
What are the key properties of 3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 282.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).