3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H24N2O2 — CID 103313556

IUPAC3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)COCCNC1CCc2ccccc2NC1=O
InChIInChI=1S/C16H24N2O2/c1-12(2)11-20-10-9-17-15-8-7-13-5-3-4-6-14(13)18-16(15)19/h3-6,12,15,17H,7-11H2,1-2H3,(H,18,19)
InChIKeyUPPJQLIDUGDXTE-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.20
Rot. Bonds6

About 3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313556) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313556
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)COCCNC1CCc2ccccc2NC1=O
InChIInChI=1S/C16H24N2O2/c1-12(2)11-20-10-9-17-15-8-7-13-5-3-4-6-14(13)18-16(15)19/h3-6,12,15,17H,7-11H2,1-2H3,(H,18,19)
InChIKeyUPPJQLIDUGDXTE-UHFFFAOYSA-N
XLogP2.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313208
3-(3-methylbutylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313077
3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313456
3-(3-ethoxypropylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313115
3-[2-[cyclopropyl(methyl)amino]ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313304
3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]propanamide
CID 103313171
3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313566
3-(5-hydroxypentylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107317427
3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313500
3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 106211618
3-(2-thiophen-2-ylethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313099
(3R)-3-[[(1S)-1-phenylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 10493022

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313556) is 3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC(C)COCCNC1CCc2ccccc2NC1=O.
What is the InChIKey of 3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is UPPJQLIDUGDXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)11-20-10-9-17-15-8-7-13-5-3-4-6-14(13)18-16(15)19/h3-6,12,15,17H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 276.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).