7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one

C17H26N2O2 — CID 61483473

IUPAC7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC(C)CCOCCN1C(=O)CCCc2cc(N)ccc21
InChIInChI=1S/C17H26N2O2/c1-13(2)8-10-21-11-9-19-16-7-6-15(18)12-14(16)4-3-5-17(19)20/h6-7,12-13H,3-5,8-11,18H2,1-2H3
InChIKeyFIYWPJILXYTZQP-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.00
Rot. Bonds6

About 7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one

7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 61483473) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID61483473
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC(C)CCOCCN1C(=O)CCCc2cc(N)ccc21
InChIInChI=1S/C17H26N2O2/c1-13(2)8-10-21-11-9-19-16-7-6-15(18)12-14(16)4-3-5-17(19)20/h6-7,12-13H,3-5,8-11,18H2,1-2H3
InChIKeyFIYWPJILXYTZQP-UHFFFAOYSA-N
XLogP3.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 61483473) is 7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one is CC(C)CCOCCN1C(=O)CCCc2cc(N)ccc21.
What is the InChIKey of 7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is FIYWPJILXYTZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(2)8-10-21-11-9-19-16-7-6-15(18)12-14(16)4-3-5-17(19)20/h6-7,12-13H,3-5,8-11,18H2,1-2H3.
What are the key properties of 7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one?
7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 290.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 61483473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).