ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine

C60H90N8O6 — CID 172922490

About ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine

ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (PubChem CID 172922490) has the molecular formula C60H90N8O6 and a molecular weight of 1019.43 g/mol. Its IUPAC name is ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine.

Molecular Properties

• Compound Name: ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine
• PubChem CID: 172922490
• Molecular Formula: C60H90N8O6
• Molecular Weight: 1019.43 g/mol
• Exact Mass: 1018.70
• IUPAC Name: ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine
• SMILES: CC(C)C=O.CC(C)CN1CCCc2ccccc2C1.CCOC(=O)/C=N/O.C[C@@H](CN1CCCc2ccccc2C1)NC(=O)/C=N/O.C[C@H](N)CN1CCCc2ccccc2C1.c1ccc2c(c1)CCCNC2
• InChI: InChI=1S/C15H21N3O2.C14H21N.C13H20N2.C10H13N.C4H7NO3.C4H8O/c1-12(17-15(19)9-16-20)10-18-8-4-7-13-5-2-3-6-14(13)11-18;1-12(2)10-15-9-5-8-13-6-3-4-7-14(13)11-15;1-11(14)9-15-8-4-7-12-5-2-3-6-13(12)10-15;1-2-5-10-8-11-7-3-6-9(10)4-1;1-2-8-4(6)3-5-7;1-4(2)3-5/h2-3,5-6,9,12,20H,4,7-8,10-11H2,1H3,(H,17,19);3-4,6-7,12H,5,8-11H2,1-2H3;2-3,5-6,11H,4,7-10,14H2,1H3;1-2,4-5,11H,3,6-8H2;3,7H,2H2,1H3;3-4H,1-2H3/b16-9+;;;;5-3+;/t12-;;11-;;;/m0.0.../s1
• InChIKey: VLWCBPGSWNKLMR-ZYYXTXHCSA-N
• XLogP: 8.85
• TPSA: 185.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.43
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine?

The IUPAC name of ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (CID 172922490) is ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine.

What is the SMILES notation for ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine?

The canonical SMILES for ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine is CC(C)C=O.CC(C)CN1CCCc2ccccc2C1.CCOC(=O)/C=N/O.C[C@@H](CN1CCCc2ccccc2C1)NC(=O)/C=N/O.C[C@H](N)CN1CCCc2ccccc2C1.c1ccc2c(c1)CCCNC2.

What is the InChIKey of ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine?

The InChIKey is VLWCBPGSWNKLMR-ZYYXTXHCSA-N. The full InChI is InChI=1S/C15H21N3O2.C14H21N.C13H20N2.C10H13N.C4H7NO3.C4H8O/c1-12(17-15(19)9-16-20)10-18-8-4-7-13-5-2-3-6-14(13)11-18;1-12(2)10-15-9-5-8-13-6-3-4-7-14(13)11-15;1-11(14)9-15-8-4-7-12-5-2-3-6-13(12)10-15;1-2-5-10-8-11-7-3-6-9(10)4-1;1-2-8-4(6)3-5-7;1-4(2)3-5/h2-3,5-6,9,12,20H,4,7-8,10-11H2,1H3,(H,17,19);3-4,6-7,12H,5,8-11H2,1-2H3;2-3,5-6,11H,4,7-10,14H2,1H3;1-2,4-5,11H,3,6-8H2;3,7H,2H2,1H3;3-4H,1-2H3/b16-9+;;;;5-3+;/t12-;;11-;;;/m0.0.../s1.

What are the key properties of ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine?

ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine has a molecular weight of 1019.43 g/mol, XLogP of 8.85, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine is sourced from PubChem (CID 172922490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).