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

C19H25N3O3 — CID 20687006

IUPAC9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILES[H]/N=C(\C)c1ccc(C(=O)N2CCC3(CCN(CC)C(=O)O3)CC2)cc1
InChIInChI=1S/C19H25N3O3/c1-3-21-11-8-19(25-18(21)24)9-12-22(13-10-19)17(23)16-6-4-15(5-7-16)14(2)20/h4-7,20H,3,8-13H2,1-2H3/b20-14+
InChIKeyXZUYYGCCQRYNPS-XSFVSMFZSA-N
MW343.43 g/mol
LogP2.91
Rot. Bonds3

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

9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 20687006) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID20687006
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILES[H]/N=C(\C)c1ccc(C(=O)N2CCC3(CCN(CC)C(=O)O3)CC2)cc1
InChIInChI=1S/C19H25N3O3/c1-3-21-11-8-19(25-18(21)24)9-12-22(13-10-19)17(23)16-6-4-15(5-7-16)14(2)20/h4-7,20H,3,8-13H2,1-2H3/b20-14+
InChIKeyXZUYYGCCQRYNPS-XSFVSMFZSA-N
XLogP2.91
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.91
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

4-[(4'-Carbamoyl-biphenyl-4-carbonyl)-cyclopropyl-amino]-piperidine-1-carboxylic acid tert-butyl ester
CID 89995716
Tert-butyl 4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]-3-methylpiperazine-1-carboxylate
CID 156012372
Tert-butyl 4-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 156016122
1-(4-Ethylbenzoyl)-4-[(1-methylpiperidin-4-YL)oxy]piperidine
CID 91916418
3-[1-(4-Methylbenzoyl)piperidin-4-yl]-1,3-oxazinan-2-one
CID 134788627
(4-Methylphenyl)-(3-propan-2-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methanone
CID 134795115
(3-Methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-(4-methylphenyl)methanone
CID 134800258
1-N-Boc-4-(4-methylcarbamoylphenyl)piperidine
CID 27281793
4-(4-Acetyl-benzyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 58208384
piperidin-1-yl-[4-[(Z)-4,4,4-trifluoro-3-methoxy-2-methylbut-2-enimidoyl]phenyl]methanone
CID 88248596
(2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(3-fluoro-4-methoxypiperidine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienamide
CID 137412322
(2E,4E,6Z)-8-[2-fluoro-4-(4-methoxypiperidine-1-carbonyl)phenyl]-8-imino-4-methylocta-2,4,6-trienamide
CID 137412323

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 20687006) is 9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is [H]/N=C(\C)c1ccc(C(=O)N2CCC3(CCN(CC)C(=O)O3)CC2)cc1.
What is the InChIKey of 9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is XZUYYGCCQRYNPS-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-3-21-11-8-19(25-18(21)24)9-12-22(13-10-19)17(23)16-6-4-15(5-7-16)14(2)20/h4-7,20H,3,8-13H2,1-2H3/b20-14+.
What are the key properties of 9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 343.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 20687006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).