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

C14H21N3O — CID 77069826

IUPACN'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide
SMILESCC(CN1CCCCc2ccccc21)C(N)=NO
InChIInChI=1S/C14H21N3O/c1-11(14(15)16-18)10-17-9-5-4-7-12-6-2-3-8-13(12)17/h2-3,6,8,11,18H,4-5,7,9-10H2,1H3,(H2,15,16)
InChIKeyISJSEWJBVUFYGP-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.21
Rot. Bonds3

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

N'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide (PubChem CID 77069826) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide
PubChem CID77069826
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide
SMILESCC(CN1CCCCc2ccccc21)C(N)=NO
InChIInChI=1S/C14H21N3O/c1-11(14(15)16-18)10-17-9-5-4-7-12-6-2-3-8-13(12)17/h2-3,6,8,11,18H,4-5,7,9-10H2,1H3,(H2,15,16)
InChIKeyISJSEWJBVUFYGP-UHFFFAOYSA-N
XLogP2.21
TPSA61.85 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 ≤ 52.21
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

N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide
CID 77069839
N,2-dimethyl-3-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)propan-1-amine
CID 24035
ethane;1-(2-methylpropyl)-3,4-dihydro-2H-quinoline
CID 170597916
3-(2,3-dihydroindol-1-yl)-2-methylpropanimidamide
CID 43367984
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
CID 54483331
2-[3-(3,4-dihydro-2H-quinolin-1-yl)-2-hydroxypropyl]guanidine
CID 3095129
2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid
CID 119994270
1-cyclopentyl-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanol
CID 104752968
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanol
CID 15488047
4-(3,4-dihydro-2H-quinolin-1-yl)-3,3-dimethylbutan-2-amine
CID 66454044
1-(3,4-dihydro-2H-quinolin-1-yl)-3-methoxypropan-2-amine
CID 81101379
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991698

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide (CID 77069826) is N'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide is CC(CN1CCCCc2ccccc21)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide?
The InChIKey is ISJSEWJBVUFYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(14(15)16-18)10-17-9-5-4-7-12-6-2-3-8-13(12)17/h2-3,6,8,11,18H,4-5,7,9-10H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide?
N'-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide has a molecular weight of 247.34 g/mol, XLogP of 2.21, 3 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-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide is sourced from PubChem (CID 77069826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).