4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile

C20H17N3O3 — CID 51447055

IUPAC4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1
InChIInChI=1S/C20H17N3O3/c21-13-14-5-7-16(8-6-14)26-12-11-23-18(24)20(22-19(23)25)10-9-15-3-1-2-4-17(15)20/h1-8H,9-12H2,(H,22,25)/t20-/m0/s1
InChIKeySAZFWLUWRXTANA-FQEVSTJZSA-N
MW347.37 g/mol
LogP2.33
Rot. Bonds4

About 4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile

4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile (PubChem CID 51447055) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile
PubChem CID51447055
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1
InChIInChI=1S/C20H17N3O3/c21-13-14-5-7-16(8-6-14)26-12-11-23-18(24)20(22-19(23)25)10-9-15-3-1-2-4-17(15)20/h1-8H,9-12H2,(H,22,25)/t20-/m0/s1
InChIKeySAZFWLUWRXTANA-FQEVSTJZSA-N
XLogP2.33
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3'-[2-(4-methoxyphenoxy)ethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 2702763
(4R)-3'-(2-phenoxyethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2666003
3'-(2-phenoxyethyl)spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 18074717
(3R)-3'-(3-phenoxypropyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 40855940
3'-[3-(4-chlorophenoxy)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 16571105
(5R)-3'-[2-(4-methylphenoxy)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 40794945
3'-[2-(2,6-dimethylphenoxy)ethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 17462485
N-(4-cyanophenyl)-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
CID 2702932
(4S)-3'-[2-(3-bromophenoxy)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2666026
(3S)-3'-[2-(2,4-dichlorophenoxy)ethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 2417216
(5S)-3'-[2-(3-methylphenoxy)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 40819135
(4R)-3'-[2-(2-chlorophenoxy)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2666015

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile (CID 51447055) is 4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile is N#Cc1ccc(OCCN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1.
What is the InChIKey of 4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile?
The InChIKey is SAZFWLUWRXTANA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17N3O3/c21-13-14-5-7-16(8-6-14)26-12-11-23-18(24)20(22-19(23)25)10-9-15-3-1-2-4-17(15)20/h1-8H,9-12H2,(H,22,25)/t20-/m0/s1.
What are the key properties of 4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile?
4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile has a molecular weight of 347.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile is sourced from PubChem (CID 51447055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).