(2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide

C18H27N3O3 — CID 138652287

IUPAC(2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
SMILESCCOc1cccc2c1CN(C[C@H](C)NC(=O)/C=N\O)CCCC2
InChIInChI=1S/C18H27N3O3/c1-3-24-17-9-6-8-15-7-4-5-10-21(13-16(15)17)12-14(2)20-18(22)11-19-23/h6,8-9,11,14,23H,3-5,7,10,12-13H2,1-2H3,(H,20,22)/b19-11-/t14-/m0/s1
InChIKeyQTRVJMRHYAFYPA-KVMVOAJRSA-N
MW333.43 g/mol
LogP2.19
Rot. Bonds6

About (2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide

(2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide (PubChem CID 138652287) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide.

Molecular Properties

Compound Name(2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
PubChem CID138652287
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
SMILESCCOc1cccc2c1CN(C[C@H](C)NC(=O)/C=N\O)CCCC2
InChIInChI=1S/C18H27N3O3/c1-3-24-17-9-6-8-15-7-4-5-10-21(13-16(15)17)12-14(2)20-18(22)11-19-23/h6,8-9,11,14,23H,3-5,7,10,12-13H2,1-2H3,(H,20,22)/b19-11-/t14-/m0/s1
InChIKeyQTRVJMRHYAFYPA-KVMVOAJRSA-N
XLogP2.19
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide?
The IUPAC name of (2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide (CID 138652287) is (2Z)-N-[(2S)-1-(10-ethoxy-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-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide?
The canonical SMILES for (2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide is CCOc1cccc2c1CN(C[C@H](C)NC(=O)/C=N\O)CCCC2.
What is the InChIKey of (2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide?
The InChIKey is QTRVJMRHYAFYPA-KVMVOAJRSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-24-17-9-6-8-15-7-4-5-10-21(13-16(15)17)12-14(2)20-18(22)11-19-23/h6,8-9,11,14,23H,3-5,7,10,12-13H2,1-2H3,(H,20,22)/b19-11-/t14-/m0/s1.
What are the key properties of (2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide?
(2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide has a molecular weight of 333.43 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide is sourced from PubChem (CID 138652287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).