2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile

C21H20N4O3 — CID 9349998

IUPAC2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile
SMILESC[C@]1(CCc2ccccc2)NC(=O)N(/N=C\c2ccc(OCC#N)cc2)C1=O
InChIInChI=1S/C21H20N4O3/c1-21(12-11-16-5-3-2-4-6-16)19(26)25(20(27)24-21)23-15-17-7-9-18(10-8-17)28-14-13-22/h2-10,15H,11-12,14H2,1H3,(H,24,27)/b23-15-/t21-/m1/s1
InChIKeyIYCQLWKLLOWOFZ-FYYJVHHASA-N
MW376.42 g/mol
LogP2.87
Rot. Bonds7

About 2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile

2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile (PubChem CID 9349998) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile
PubChem CID9349998
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile
SMILESC[C@]1(CCc2ccccc2)NC(=O)N(/N=C\c2ccc(OCC#N)cc2)C1=O
InChIInChI=1S/C21H20N4O3/c1-21(12-11-16-5-3-2-4-6-16)19(26)25(20(27)24-21)23-15-17-7-9-18(10-8-17)28-14-13-22/h2-10,15H,11-12,14H2,1H3,(H,24,27)/b23-15-/t21-/m1/s1
InChIKeyIYCQLWKLLOWOFZ-FYYJVHHASA-N
XLogP2.87
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-[(Z)-(4-anilinophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9045219
(5S)-5-methyl-5-(2-phenylethyl)-3-[(Z)-(4-propan-2-ylphenyl)methylideneamino]imidazolidine-2,4-dione
CID 9349777
(5R)-3-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349951
(5S)-3-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349946
(5S)-3-[(Z)-(3-methoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349778
(5S)-3-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349902
(5R)-3-[(Z)-(2,6-difluorophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349955
1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile
CID 9349930
(5S)-5-methyl-3-[(Z)-naphthalen-1-ylmethylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349665
(5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349922
(5S)-5-methyl-3-[(Z)-(2-nitrophenyl)methylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349708
(5S)-3-[(Z)-(2,3-dichlorophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349724

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile (CID 9349998) is 2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile is C[C@]1(CCc2ccccc2)NC(=O)N(/N=C\c2ccc(OCC#N)cc2)C1=O.
What is the InChIKey of 2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile?
The InChIKey is IYCQLWKLLOWOFZ-FYYJVHHASA-N. The full InChI is InChI=1S/C21H20N4O3/c1-21(12-11-16-5-3-2-4-6-16)19(26)25(20(27)24-21)23-15-17-7-9-18(10-8-17)28-14-13-22/h2-10,15H,11-12,14H2,1H3,(H,24,27)/b23-15-/t21-/m1/s1.
What are the key properties of 2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile?
2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile has a molecular weight of 376.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile is sourced from PubChem (CID 9349998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).