2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide

C15H22IN3O2 — CID 138652186

IUPAC2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide
SMILESC[C@@H](CN1CCCc2c(I)cccc2C1)NC(=O)CNO
InChIInChI=1S/C15H22IN3O2/c1-11(18-15(20)8-17-21)9-19-7-3-5-13-12(10-19)4-2-6-14(13)16/h2,4,6,11,17,21H,3,5,7-10H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyIGXDKTLKIPQNSZ-NSHDSACASA-N
MW403.26 g/mol
LogP1.52
Rot. Bonds5

About 2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide

2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide (PubChem CID 138652186) has the molecular formula C15H22IN3O2 and a molecular weight of 403.26 g/mol. Its IUPAC name is 2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide
PubChem CID138652186
Molecular FormulaC15H22IN3O2
Molecular Weight403.26 g/mol
Exact Mass403.08
IUPAC Name2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide
SMILESC[C@@H](CN1CCCc2c(I)cccc2C1)NC(=O)CNO
InChIInChI=1S/C15H22IN3O2/c1-11(18-15(20)8-17-21)9-19-7-3-5-13-12(10-19)4-2-6-14(13)16/h2,4,6,11,17,21H,3,5,7-10H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyIGXDKTLKIPQNSZ-NSHDSACASA-N
XLogP1.52
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxyamino)-N-[(2S)-1-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]acetamide
CID 138652280
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-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide
CID 138651678
2-(hydroxyamino)-N-[(2S)-1-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]acetamide
CID 138652155
tert-butyl N-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]carbamate
CID 174380521
N-[(2S)-1-(7,8-dimethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide
CID 138652303
(2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide
CID 138652181
(2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide
CID 138652195
3-iodo-N-(1-piperidin-1-ylpropan-2-yl)benzamide
CID 54937836
2-methyl-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-ol
CID 115873061
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 70746163
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 97131820

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide?
The IUPAC name of 2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide (CID 138652186) is 2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide is C[C@@H](CN1CCCc2c(I)cccc2C1)NC(=O)CNO.
What is the InChIKey of 2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide?
The InChIKey is IGXDKTLKIPQNSZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H22IN3O2/c1-11(18-15(20)8-17-21)9-19-7-3-5-13-12(10-19)4-2-6-14(13)16/h2,4,6,11,17,21H,3,5,7-10H2,1H3,(H,18,20)/t11-/m0/s1.
What are the key properties of 2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide?
2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide has a molecular weight of 403.26 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide is sourced from PubChem (CID 138652186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).