N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide

C14H19N3O2 — CID 77069839

IUPACN'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide
SMILESCC(C(=O)N1CCCCc2ccccc21)C(N)=NO
InChIInChI=1S/C14H19N3O2/c1-10(13(15)16-19)14(18)17-9-5-4-7-11-6-2-3-8-12(11)17/h2-3,6,8,10,19H,4-5,7,9H2,1H3,(H2,15,16)
InChIKeyJOZHAKZPBMERCH-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.74
Rot. Bonds2

About N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide

N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide (PubChem CID 77069839) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide
PubChem CID77069839
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC NameN'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide
SMILESCC(C(=O)N1CCCCc2ccccc21)C(N)=NO
InChIInChI=1S/C14H19N3O2/c1-10(13(15)16-19)14(18)17-9-5-4-7-11-6-2-3-8-12(11)17/h2-3,6,8,10,19H,4-5,7,9H2,1H3,(H2,15,16)
InChIKeyJOZHAKZPBMERCH-UHFFFAOYSA-N
XLogP1.74
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride
CID 119294288
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid
CID 103498667
N'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide
CID 77069826
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]urea
CID 47097542
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 70362593
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
CID 77069929
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
CID 10376695

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide (CID 77069839) is N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide is CC(C(=O)N1CCCCc2ccccc21)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide?
The InChIKey is JOZHAKZPBMERCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10(13(15)16-19)14(18)17-9-5-4-7-11-6-2-3-8-12(11)17/h2-3,6,8,10,19H,4-5,7,9H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide?
N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide has a molecular weight of 261.32 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide is sourced from PubChem (CID 77069839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).