1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

C15H22N2O2 — CID 82624369

IUPAC1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCCc1cccc2c1N(C(C)=O)CCCC2N(C)O
InChIInChI=1S/C15H22N2O2/c1-4-12-7-5-8-13-14(16(3)19)9-6-10-17(11(2)18)15(12)13/h5,7-8,14,19H,4,6,9-10H2,1-3H3
InChIKeyBGXTWGITJDEDER-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.76
Rot. Bonds2

About 1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (PubChem CID 82624369) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
PubChem CID82624369
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCCc1cccc2c1N(C(C)=O)CCCC2N(C)O
InChIInChI=1S/C15H22N2O2/c1-4-12-7-5-8-13-14(16(3)19)9-6-10-17(11(2)18)15(12)13/h5,7-8,14,19H,4,6,9-10H2,1-3H3
InChIKeyBGXTWGITJDEDER-UHFFFAOYSA-N
XLogP2.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-[hydroxy(methyl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 82624372
1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 84623033
1-(7-ethyl-2,3-dihydroindol-1-yl)ethanone
CID 101108036
2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid
CID 82624858
1-[5-(2-aminoethyl)-9-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 82625126
1-[4-(2,6-diethylphenyl)piperazin-1-yl]ethanone
CID 113076338
1-(2,6-diethylphenyl)piperidine-3-carboxamide
CID 117008267
1-(2,6-diethylphenyl)piperidin-4-ol
CID 117028325
1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 114335777
[1-(2,6-diethylphenyl)piperidin-4-yl]methanol
CID 117027938
1-(4,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 128707688
methyl 1-(2-ethyl-6-methylphenyl)pyrrolidine-3-carboxylate
CID 117028348

Frequently Asked Questions

What is the IUPAC name of 1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The IUPAC name of 1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (CID 82624369) is 1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.
What is the SMILES notation for 1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The canonical SMILES for 1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is CCc1cccc2c1N(C(C)=O)CCCC2N(C)O.
What is the InChIKey of 1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The InChIKey is BGXTWGITJDEDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-4-12-7-5-8-13-14(16(3)19)9-6-10-17(11(2)18)15(12)13/h5,7-8,14,19H,4,6,9-10H2,1-3H3.
What are the key properties of 1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone has a molecular weight of 262.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-ethyl-5-[hydroxy(methyl)amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is sourced from PubChem (CID 82624369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).