(5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione

C20H27N3O2 — CID 35939919

IUPAC(5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
SMILESC=C(C)CN(CC)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O
InChIInChI=1S/C20H27N3O2/c1-4-22(13-15(2)3)14-23-18(24)20(21-19(23)25)12-8-7-10-16-9-5-6-11-17(16)20/h5-6,9,11H,2,4,7-8,10,12-14H2,1,3H3,(H,21,25)/t20-/m0/s1
InChIKeyNQUFOOQGHMFPHC-FQEVSTJZSA-N
MW341.46 g/mol
LogP3.02
Rot. Bonds5

About (5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione

(5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione (PubChem CID 35939919) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
PubChem CID35939919
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
SMILESC=C(C)CN(CC)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O
InChIInChI=1S/C20H27N3O2/c1-4-22(13-15(2)3)14-23-18(24)20(21-19(23)25)12-8-7-10-16-9-5-6-11-17(16)20/h5-6,9,11H,2,4,7-8,10,12-14H2,1,3H3,(H,21,25)/t20-/m0/s1
InChIKeyNQUFOOQGHMFPHC-FQEVSTJZSA-N
XLogP3.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3'-(2-chloroprop-2-enyl)spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 41258996
3'-[(4-tert-butylphenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 18228444
3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 42964488
3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 42964276
(5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 41138995
(5S,6S)-3-[[ethyl(2-methylprop-2-enyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51969501
2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 2705974
3'-benzylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4810140
2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N,N-dipropylacetamide
CID 51162050
3'-[(1-hydroxycyclohexyl)methyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 47556160
(4S)-3'-[(4-chlorophenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 7240509
3'-(3,3-dimethyl-2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4810139

Frequently Asked Questions

What is the IUPAC name of (5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione (CID 35939919) is (5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione is C=C(C)CN(CC)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O.
What is the InChIKey of (5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is NQUFOOQGHMFPHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-22(13-15(2)3)14-23-18(24)20(21-19(23)25)12-8-7-10-16-9-5-6-11-17(16)20/h5-6,9,11H,2,4,7-8,10,12-14H2,1,3H3,(H,21,25)/t20-/m0/s1.
What are the key properties of (5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
(5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione has a molecular weight of 341.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3'-[[ethyl(2-methylprop-2-enyl)amino]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 35939919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).