9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C20H27N3O3 — CID 20622676

IUPAC9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILES[H]/N=C(\C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CC)C(=O)O3)cc1
InChIInChI=1S/C20H27N3O3/c1-3-22-11-8-20(26-19(22)25)9-12-23(13-10-20)18(24)14-16-4-6-17(7-5-16)15(2)21/h4-7,21H,3,8-14H2,1-2H3/b21-15+
InChIKeyXROJYCMVTKTSPH-RCCKNPSSSA-N
MW357.45 g/mol
LogP2.84
Rot. Bonds4

About 9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 20622676) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID20622676
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILES[H]/N=C(\C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CC)C(=O)O3)cc1
InChIInChI=1S/C20H27N3O3/c1-3-22-11-8-20(26-19(22)25)9-12-23(13-10-20)18(24)14-16-4-6-17(7-5-16)15(2)21/h4-7,21H,3,8-14H2,1-2H3/b21-15+
InChIKeyXROJYCMVTKTSPH-RCCKNPSSSA-N
XLogP2.84
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 139434820
Tert-butyl 4-[[2-(4-phenylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 55987783
8-[2-(4-Ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 20622660
8-(4-Ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 20622662
9-(4-Ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 20687006
4-[2-(3-Ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile
CID 22975686
Tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate
CID 58044114
tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate
CID 59043079
2-[9-[2-(4-Methanehydrazonoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
CID 69844302
Tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 70903263
Tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate
CID 70903265
tert-butyl N-[3-(3-iminobutylimino)-2-oxo-3-phenylpropyl]-N-propan-2-ylcarbamate
CID 124001392

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 20622676) is 9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is [H]/N=C(\C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CC)C(=O)O3)cc1.
What is the InChIKey of 9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is XROJYCMVTKTSPH-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-3-22-11-8-20(26-19(22)25)9-12-23(13-10-20)18(24)14-16-4-6-17(7-5-16)15(2)21/h4-7,21H,3,8-14H2,1-2H3/b21-15+.
What are the key properties of 9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 357.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 20622676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).