N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide

C16H23N3O2 — CID 114337164

IUPACN-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C16H23N3O2/c1-16(2,3)17-15(20)11-19-10-6-8-13(18-21)12-7-4-5-9-14(12)19/h4-5,7,9,21H,6,8,10-11H2,1-3H3,(H,17,20)/b18-13-
InChIKeyOBFKMWUBCDWZSI-AQTBWJFISA-N
MW289.38 g/mol
LogP2.38
Rot. Bonds2

About N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide

N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide (PubChem CID 114337164) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
PubChem CID114337164
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C16H23N3O2/c1-16(2,3)17-15(20)11-19-10-6-8-13(18-21)12-7-4-5-9-14(12)19/h4-5,7,9,21H,6,8,10-11H2,1-3H3,(H,17,20)/b18-13-
InChIKeyOBFKMWUBCDWZSI-AQTBWJFISA-N
XLogP2.38
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
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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Related Compounds

N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337260
N-butan-2-yl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337162
3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide
CID 114337171
N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide
CID 114337176
N-cyclopropyl-3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]propanamide
CID 114337184
(NZ)-N-[1-(2-methoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337205
methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate
CID 114337121
N-tert-butyl-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetamide
CID 64852004
2-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 77033454
5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile
CID 114337332
(NZ)-N-[1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337325
(NZ)-N-[1-(2-ethylhexyl)-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337326

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide (CID 114337164) is N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCC/C(=N/O)c2ccccc21.
What is the InChIKey of N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide?
The InChIKey is OBFKMWUBCDWZSI-AQTBWJFISA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2,3)17-15(20)11-19-10-6-8-13(18-21)12-7-4-5-9-14(12)19/h4-5,7,9,21H,6,8,10-11H2,1-3H3,(H,17,20)/b18-13-.
What are the key properties of N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide?
N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide has a molecular weight of 289.38 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 114337164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).