2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C27H33N5O — CID 142933033

IUPAC2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESC=C(N/N=N/C)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2CCCC)cc1
InChIInChI=1S/C27H33N5O/c1-4-5-12-25-29-27(17-8-9-18-27)26(33)32(25)19-21-13-15-22(16-14-21)24-11-7-6-10-23(24)20(2)30-31-28-3/h6-7,10-11,13-16H,2,4-5,8-9,12,17-19H2,1,3H3,(H,28,30)
InChIKeyMUCAJSUQNWQARO-UHFFFAOYSA-N
MW443.60 g/mol
LogP6.15
Rot. Bonds9

About 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 142933033) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID142933033
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESC=C(N/N=N/C)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2CCCC)cc1
InChIInChI=1S/C27H33N5O/c1-4-5-12-25-29-27(17-8-9-18-27)26(33)32(25)19-21-13-15-22(16-14-21)24-11-7-6-10-23(24)20(2)30-31-28-3/h6-7,10-11,13-16H,2,4-5,8-9,12,17-19H2,1,3H3,(H,28,30)
InChIKeyMUCAJSUQNWQARO-UHFFFAOYSA-N
XLogP6.15
TPSA69.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide
CID 89030518
2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 58663241
2-butyl-3-[[4-[2-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 145150164
ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138144
ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138086
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide
CID 138707387
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide
CID 154326911
4-[4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-2-yl]butanoic acid
CID 11676932
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-yl]benzenesulfonamide
CID 59985270
2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 59138149
2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride
CID 171391645
2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 59138228

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 142933033) is 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is C=C(N/N=N/C)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2CCCC)cc1.
What is the InChIKey of 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is MUCAJSUQNWQARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-4-5-12-25-29-27(17-8-9-18-27)26(33)32(25)19-21-13-15-22(16-14-21)24-11-7-6-10-23(24)20(2)30-31-28-3/h6-7,10-11,13-16H,2,4-5,8-9,12,17-19H2,1,3H3,(H,28,30).
What are the key properties of 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 443.60 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 142933033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).