1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one

C16H19N3O — CID 114336954

IUPAC1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCc1nccn1CCN1CCCC(=O)c2ccccc21
InChIInChI=1S/C16H19N3O/c1-13-17-8-10-18(13)11-12-19-9-4-7-16(20)14-5-2-3-6-15(14)19/h2-3,5-6,8,10H,4,7,9,11-12H2,1H3
InChIKeySAWPTQRNLIUPQN-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.67
Rot. Bonds3

About 1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one

1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336954) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336954
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCc1nccn1CCN1CCCC(=O)c2ccccc21
InChIInChI=1S/C16H19N3O/c1-13-17-8-10-18(13)11-12-19-9-4-7-16(20)14-5-2-3-6-15(14)19/h2-3,5-6,8,10H,4,7,9,11-12H2,1H3
InChIKeySAWPTQRNLIUPQN-UHFFFAOYSA-N
XLogP2.67
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(2-methylimidazol-1-yl)ethyl]-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 77033884
2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 112706164
1-[1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 102662559
1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336724
1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336708
1-amino-3-[2-(2-methylimidazol-1-yl)ethyl]-1,3-diazinan-2-one
CID 104601287
1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-quinolin-8-amine
CID 61493848
1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336953
1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336772
1-[2-(2-methylimidazol-1-yl)ethyl]piperidine
CID 61225679
1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336838
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336828

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336954) is 1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one is Cc1nccn1CCN1CCCC(=O)c2ccccc21.
What is the InChIKey of 1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is SAWPTQRNLIUPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-13-17-8-10-18(13)11-12-19-9-4-7-16(20)14-5-2-3-6-15(14)19/h2-3,5-6,8,10H,4,7,9,11-12H2,1H3.
What are the key properties of 1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one?
1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 269.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).