3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide

C16H23N3O2 — CID 114337171

IUPAC3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCN1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C16H23N3O2/c1-12(2)17-16(20)9-11-19-10-5-7-14(18-21)13-6-3-4-8-15(13)19/h3-4,6,8,12,21H,5,7,9-11H2,1-2H3,(H,17,20)/b18-14-
InChIKeyVISRWNMJCUMDMT-JXAWBTAJSA-N
MW289.38 g/mol
LogP2.38
Rot. Bonds4

About 3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide

3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide (PubChem CID 114337171) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide
PubChem CID114337171
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCN1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C16H23N3O2/c1-12(2)17-16(20)9-11-19-10-5-7-14(18-21)13-6-3-4-8-15(13)19/h3-4,6,8,12,21H,5,7,9-11H2,1-2H3,(H,17,20)/b18-14-
InChIKeyVISRWNMJCUMDMT-JXAWBTAJSA-N
XLogP2.38
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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-cyclopropyl-3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]propanamide
CID 114337184
N-butan-2-yl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337162
N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337164
(NZ)-N-[1-(2-methoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337205
5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile
CID 114337332
N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337260
3-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-N,N-dimethylpropanamide
CID 77033749
N-[1-(3-methylbutyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 77033810
N-[1-(2-propan-2-yloxyethyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 77033411
methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate
CID 114337121
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-phenylethyl)propanamide
CID 24588515
N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide
CID 114337176

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide (CID 114337171) is 3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCN1CCC/C(=N/O)c2ccccc21.
What is the InChIKey of 3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide?
The InChIKey is VISRWNMJCUMDMT-JXAWBTAJSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(2)17-16(20)9-11-19-10-5-7-14(18-21)13-6-3-4-8-15(13)19/h3-4,6,8,12,21H,5,7,9-11H2,1-2H3,(H,17,20)/b18-14-.
What are the key properties of 3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide?
3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide has a molecular weight of 289.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 114337171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).