(2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide

C20H31N3O2 — CID 138653130

IUPAC(2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
SMILESC[C@@H](CN1CCCCc2ccc(C(C)(C)C)cc2C1)NC(=O)/C=N\O
InChIInChI=1S/C20H31N3O2/c1-15(22-19(24)12-21-25)13-23-10-6-5-7-16-8-9-18(20(2,3)4)11-17(16)14-23/h8-9,11-12,15,25H,5-7,10,13-14H2,1-4H3,(H,22,24)/b21-12-/t15-/m0/s1
InChIKeyBOJVKDZBTAILSP-RANIVTSPSA-N
MW345.49 g/mol
LogP3.09
Rot. Bonds4

About (2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide

(2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide (PubChem CID 138653130) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide.

Molecular Properties

Compound Name(2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
PubChem CID138653130
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
SMILESC[C@@H](CN1CCCCc2ccc(C(C)(C)C)cc2C1)NC(=O)/C=N\O
InChIInChI=1S/C20H31N3O2/c1-15(22-19(24)12-21-25)13-23-10-6-5-7-16-8-9-18(20(2,3)4)11-17(16)14-23/h8-9,11-12,15,25H,5-7,10,13-14H2,1-4H3,(H,22,24)/b21-12-/t15-/m0/s1
InChIKeyBOJVKDZBTAILSP-RANIVTSPSA-N
XLogP3.09
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.09
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

(2Z)-N-[(2S)-1-(8-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138652270
N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide
CID 138651678
(2Z)-2-hydroxyimino-N-[(2S)-1-(10-propyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]acetamide
CID 138653148
(2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide
CID 138652181
(2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138652142
(2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138652287
(2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide
CID 138652195
2-(hydroxyamino)-N-[(2S)-1-(1,3,4,5,7,8,9,10-octahydrobenzo[h][2]benzazepin-2-yl)propan-2-yl]acetamide
CID 138652283
N-[(2S)-1-(7,8-dimethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide
CID 138652303
tert-butyl N-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]carbamate
CID 174380521
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
7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110028319

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide?
The IUPAC name of (2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide (CID 138653130) is (2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide.
What is the SMILES notation for (2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide?
The canonical SMILES for (2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide is C[C@@H](CN1CCCCc2ccc(C(C)(C)C)cc2C1)NC(=O)/C=N\O.
What is the InChIKey of (2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide?
The InChIKey is BOJVKDZBTAILSP-RANIVTSPSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15(22-19(24)12-21-25)13-23-10-6-5-7-16-8-9-18(20(2,3)4)11-17(16)14-23/h8-9,11-12,15,25H,5-7,10,13-14H2,1-4H3,(H,22,24)/b21-12-/t15-/m0/s1.
What are the key properties of (2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide?
(2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide has a molecular weight of 345.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide is sourced from PubChem (CID 138653130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).