(2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide

C11H21N3O2 — CID 138652142

IUPAC(2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide
SMILESC[C@@H](CN1CCCCCC1)NC(=O)/C=N/O
InChIInChI=1S/C11H21N3O2/c1-10(13-11(15)8-12-16)9-14-6-4-2-3-5-7-14/h8,10,16H,2-7,9H2,1H3,(H,13,15)/b12-8+/t10-/m0/s1
InChIKeyMXXFDJMQELEXCC-MJWAUXSNSA-N
MW227.31 g/mol
LogP0.83
Rot. Bonds4

About (2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide

(2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide (PubChem CID 138652142) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is (2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide.

Molecular Properties

Compound Name(2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide
PubChem CID138652142
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name(2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide
SMILESC[C@@H](CN1CCCCCC1)NC(=O)/C=N/O
InChIInChI=1S/C11H21N3O2/c1-10(13-11(15)8-12-16)9-14-6-4-2-3-5-7-14/h8,10,16H,2-7,9H2,1H3,(H,13,15)/b12-8+/t10-/m0/s1
InChIKeyMXXFDJMQELEXCC-MJWAUXSNSA-N
XLogP0.83
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.83
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-(1-pyrrolidin-1-ylpropan-2-yl)prop-2-enamide
CID 61473845
(2Z)-N-[(2S)-1-(8-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138652270
(2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138653130
N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 61217024
N-(1-piperidin-1-ylpropan-2-yl)azepane-1-carboxamide
CID 115583840
N-(1-piperidin-1-ylpropan-2-yl)piperidine-1-carboxamide
CID 115579823
(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
4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
CID 76905443
(2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138652287
N-(1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-1-carboxamide
CID 115590525
2-(methylamino)-N-(1-piperidin-1-ylpropan-2-yl)acetamide
CID 43695360

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide?
The IUPAC name of (2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide (CID 138652142) is (2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide.
What is the SMILES notation for (2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide?
The canonical SMILES for (2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide is C[C@@H](CN1CCCCCC1)NC(=O)/C=N/O.
What is the InChIKey of (2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide?
The InChIKey is MXXFDJMQELEXCC-MJWAUXSNSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-10(13-11(15)8-12-16)9-14-6-4-2-3-5-7-14/h8,10,16H,2-7,9H2,1H3,(H,13,15)/b12-8+/t10-/m0/s1.
What are the key properties of (2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide?
(2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide has a molecular weight of 227.31 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide is sourced from PubChem (CID 138652142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).