3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H24N2O2 — CID 103313208

IUPAC3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCCCOCCNC1CCc2ccccc2NC1=O
InChIInChI=1S/C16H24N2O2/c1-2-3-11-20-12-10-17-15-9-8-13-6-4-5-7-14(13)18-16(15)19/h4-7,15,17H,2-3,8-12H2,1H3,(H,18,19)
InChIKeyVQTJBADPDSRSEM-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.35
Rot. Bonds7

About 3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313208) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313208
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCCCOCCNC1CCc2ccccc2NC1=O
InChIInChI=1S/C16H24N2O2/c1-2-3-11-20-12-10-17-15-9-8-13-6-4-5-7-14(13)18-16(15)19/h4-7,15,17H,2-3,8-12H2,1H3,(H,18,19)
InChIKeyVQTJBADPDSRSEM-UHFFFAOYSA-N
XLogP2.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.35
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-(3-ethoxypropylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313115
3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313556
3-(3-methylbutylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313077
3-(5-hydroxypentylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107317427
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-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 106211618
N-(3-butoxypropyl)-2,3-dihydro-1H-inden-1-amine
CID 115704394
3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313500
3-(2-thiophen-2-ylethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313099
3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313096

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313208) is 3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCCCOCCNC1CCc2ccccc2NC1=O.
What is the InChIKey of 3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is VQTJBADPDSRSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-3-11-20-12-10-17-15-9-8-13-6-4-5-7-14(13)18-16(15)19/h4-7,15,17H,2-3,8-12H2,1H3,(H,18,19).
What are the key properties of 3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 276.38 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).