3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide

C14H21N3O — CID 63573604

IUPAC3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide
SMILESCC(CC(=O)NN)N1CCCc2ccccc2C1
InChIInChI=1S/C14H21N3O/c1-11(9-14(18)16-15)17-8-4-7-12-5-2-3-6-13(12)10-17/h2-3,5-6,11H,4,7-10,15H2,1H3,(H,16,18)
InChIKeySIIRBXWZTOFONQ-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.20
Rot. Bonds3

About 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide

3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide (PubChem CID 63573604) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide.

Molecular Properties

Compound Name3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide
PubChem CID63573604
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide
SMILESCC(CC(=O)NN)N1CCCc2ccccc2C1
InChIInChI=1S/C14H21N3O/c1-11(9-14(18)16-15)17-8-4-7-12-5-2-3-6-13(12)10-17/h2-3,5-6,11H,4,7-10,15H2,1H3,(H,16,18)
InChIKeySIIRBXWZTOFONQ-UHFFFAOYSA-N
XLogP1.20
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate
CID 63153236
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63573779
5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanehydrazide
CID 55213456
methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63153254
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
CID 94054122
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine
CID 16641863
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol
CID 82979640
2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63153884

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide?
The IUPAC name of 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide (CID 63573604) is 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide.
What is the SMILES notation for 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide?
The canonical SMILES for 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide is CC(CC(=O)NN)N1CCCc2ccccc2C1.
What is the InChIKey of 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide?
The InChIKey is SIIRBXWZTOFONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(9-14(18)16-15)17-8-4-7-12-5-2-3-6-13(12)10-17/h2-3,5-6,11H,4,7-10,15H2,1H3,(H,16,18).
What are the key properties of 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide?
3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide has a molecular weight of 247.34 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide is sourced from PubChem (CID 63573604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).