N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide

C15H21N3O2 — CID 114337176

IUPACN-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide
SMILESCCN(C)C(=O)CN1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C15H21N3O2/c1-3-17(2)15(19)11-18-10-6-8-13(16-20)12-7-4-5-9-14(12)18/h4-5,7,9,20H,3,6,8,10-11H2,1-2H3/b16-13-
InChIKeyZMTIFLHPMXTGGX-SSZFMOIBSA-N
MW275.35 g/mol
LogP1.94
Rot. Bonds3

About N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide

N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide (PubChem CID 114337176) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide
PubChem CID114337176
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide
SMILESCCN(C)C(=O)CN1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C15H21N3O2/c1-3-17(2)15(19)11-18-10-6-8-13(16-20)12-7-4-5-9-14(12)18/h4-5,7,9,20H,3,6,8,10-11H2,1-2H3/b16-13-
InChIKeyZMTIFLHPMXTGGX-SSZFMOIBSA-N
XLogP1.94
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide?
The IUPAC name of N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide (CID 114337176) is N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide?
The canonical SMILES for N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide is CCN(C)C(=O)CN1CCC/C(=N/O)c2ccccc21.
What is the InChIKey of N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide?
The InChIKey is ZMTIFLHPMXTGGX-SSZFMOIBSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-17(2)15(19)11-18-10-6-8-13(16-20)12-7-4-5-9-14(12)18/h4-5,7,9,20H,3,6,8,10-11H2,1-2H3/b16-13-.
What are the key properties of N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide?
N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide has a molecular weight of 275.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide is sourced from PubChem (CID 114337176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).