N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide

C25H32N2O3 — CID 143029802

IUPACN,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide
SMILESC=C/C=C\C=C1/COC2(C=C1c1ccc(C(=O)N(CC)CC)cc1O)CCNCC2
InChIInChI=1S/C25H32N2O3/c1-4-7-8-9-20-18-30-25(12-14-26-15-13-25)17-22(20)21-11-10-19(16-23(21)28)24(29)27(5-2)6-3/h4,7-11,16-17,26,28H,1,5-6,12-15,18H2,2-3H3/b8-7-,20-9+
InChIKeyVLEUYQIIXGBZDB-PBGJVPKPSA-N
MW408.54 g/mol
LogP4.08
Rot. Bonds6

About N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide

N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide (PubChem CID 143029802) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide
PubChem CID143029802
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC NameN,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide
SMILESC=C/C=C\C=C1/COC2(C=C1c1ccc(C(=O)N(CC)CC)cc1O)CCNCC2
InChIInChI=1S/C25H32N2O3/c1-4-7-8-9-20-18-30-25(12-14-26-15-13-25)17-22(20)21-11-10-19(16-23(21)28)24(29)27(5-2)6-3/h4,7-11,16-17,26,28H,1,5-6,12-15,18H2,2-3H3/b8-7-,20-9+
InChIKeyVLEUYQIIXGBZDB-PBGJVPKPSA-N
XLogP4.08
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid
CID 143029935
4-[4-(diethylcarbamoyl)phenyl]-N,N-di(propan-2-yl)spiro[chromene-2,4'-piperidine]-6-carboxamide
CID 59674341
4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-carboxamide;ethane
CID 143304509
N,N-diethyl-4-[7-[1-(2-methylpropylamino)ethenyl]spiro[chromene-2,4'-piperidine]-4-yl]benzamide
CID 143642723
4-[4-(diethylcarbamoyl)phenyl]-N-ethylspiro[chromene-2,4'-piperidine]-6-carboxamide
CID 59674625
4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid
CID 66696440
N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide
CID 143304208
N,N-diethyl-4-(6'-methylspiro[azepane-4,2'-chromene]-4'-yl)benzamide
CID 59674324
N,N-diethyl-6-[(3E)-3-(1-methoxyprop-2-enylidene)-2-methylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]pyridine-3-carboxamide
CID 143304496
N,N-diethyl-4-(6-pyridin-3-ylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
CID 59674299
N,N-diethyl-4-(5-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
CID 11234697
N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
CID 58423588

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide?
The IUPAC name of N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide (CID 143029802) is N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide.
What is the SMILES notation for N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide?
The canonical SMILES for N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide is C=C/C=C\C=C1/COC2(C=C1c1ccc(C(=O)N(CC)CC)cc1O)CCNCC2.
What is the InChIKey of N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide?
The InChIKey is VLEUYQIIXGBZDB-PBGJVPKPSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-4-7-8-9-20-18-30-25(12-14-26-15-13-25)17-22(20)21-11-10-19(16-23(21)28)24(29)27(5-2)6-3/h4,7-11,16-17,26,28H,1,5-6,12-15,18H2,2-3H3/b8-7-,20-9+.
What are the key properties of N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide?
N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide has a molecular weight of 408.54 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-hydroxy-4-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide is sourced from PubChem (CID 143029802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).