N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide

C19H31N3O2 — CID 138651678

IUPACN-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide
SMILESC[C@@H](CN1CCCc2ccc(C(C)(C)C)cc2C1)NC(=O)CNO
InChIInChI=1S/C19H31N3O2/c1-14(21-18(23)11-20-24)12-22-9-5-6-15-7-8-17(19(2,3)4)10-16(15)13-22/h7-8,10,14,20,24H,5-6,9,11-13H2,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyQWMQJLFRAOZEDV-AWEZNQCLSA-N
MW333.48 g/mol
LogP2.22
Rot. Bonds5

About N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide

N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide (PubChem CID 138651678) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide
PubChem CID138651678
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC NameN-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide
SMILESC[C@@H](CN1CCCc2ccc(C(C)(C)C)cc2C1)NC(=O)CNO
InChIInChI=1S/C19H31N3O2/c1-14(21-18(23)11-20-24)12-22-9-5-6-15-7-8-17(19(2,3)4)10-16(15)13-22/h7-8,10,14,20,24H,5-6,9,11-13H2,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyQWMQJLFRAOZEDV-AWEZNQCLSA-N
XLogP2.22
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
(2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138653130
2-(hydroxyamino)-N-[(2S)-1-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]acetamide
CID 138652155
(2Z)-N-[(2S)-1-(8-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138652270
2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide
CID 138652186
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
2-(hydroxyamino)-N-[(2S)-1-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]acetamide
CID 138652280
7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110028319
1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
CID 90188718
2-(hydroxyamino)-N'-[(2S)-1-(9-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]ethanimidamide
CID 138651702
N-[(2S)-1-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]acetamide
CID 138651704

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide?
The IUPAC name of N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide (CID 138651678) is N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide.
What is the SMILES notation for N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide?
The canonical SMILES for N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide is C[C@@H](CN1CCCc2ccc(C(C)(C)C)cc2C1)NC(=O)CNO.
What is the InChIKey of N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide?
The InChIKey is QWMQJLFRAOZEDV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-14(21-18(23)11-20-24)12-22-9-5-6-15-7-8-17(19(2,3)4)10-16(15)13-22/h7-8,10,14,20,24H,5-6,9,11-13H2,1-4H3,(H,21,23)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide?
N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide has a molecular weight of 333.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide is sourced from PubChem (CID 138651678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).