N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide

C16H23N3O2 — CID 77037194

IUPACN'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide
SMILESCC(C)C(C(=O)N1CCc2ccccc2CC1)C(N)=NO
InChIInChI=1S/C16H23N3O2/c1-11(2)14(15(17)18-21)16(20)19-9-7-12-5-3-4-6-13(12)8-10-19/h3-6,11,14,21H,7-10H2,1-2H3,(H2,17,18)
InChIKeyDFQGQEYUATWZHA-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.63
Rot. Bonds3

About N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide

N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide (PubChem CID 77037194) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide
PubChem CID77037194
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide
SMILESCC(C)C(C(=O)N1CCc2ccccc2CC1)C(N)=NO
InChIInChI=1S/C16H23N3O2/c1-11(2)14(15(17)18-21)16(20)19-9-7-12-5-3-4-6-13(12)8-10-19/h3-6,11,14,21H,7-10H2,1-2H3,(H2,17,18)
InChIKeyDFQGQEYUATWZHA-UHFFFAOYSA-N
XLogP1.63
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.63
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

2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 76924704
N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide
CID 76936501
N'-hydroxy-3-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)butanimidamide
CID 76926516
2-(4,4-dimethylpiperidine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 76981094
1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide
CID 76926780
2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 107905314
N'-hydroxy-3-methyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanimidamide
CID 77005820
2-(4-cyclopropylpiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 76925389
2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 103515726
N'-hydroxy-2-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-3-methylbutanimidamide
CID 77033006
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
N'-hydroxy-3-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanimidamide
CID 79170206

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide?
The IUPAC name of N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide (CID 77037194) is N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide?
The canonical SMILES for N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide is CC(C)C(C(=O)N1CCc2ccccc2CC1)C(N)=NO.
What is the InChIKey of N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide?
The InChIKey is DFQGQEYUATWZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(2)14(15(17)18-21)16(20)19-9-7-12-5-3-4-6-13(12)8-10-19/h3-6,11,14,21H,7-10H2,1-2H3,(H2,17,18).
What are the key properties of N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide?
N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide has a molecular weight of 289.38 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide is sourced from PubChem (CID 77037194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).